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PUBCHEM-ZINC04211028

MMsINC code: MMs03101208

Type: Neutral
Formula: C32H41N5O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)Nc2c(cccc2C(C)C)C(C)C)ccc1N1CCC(CC
1)C
InChI:   InChI=1/C32H41N5O2/c1-21(2)26-9-6-10-27(22(3)4)30(26)36-32(39)35-25-11-12-29(37-16-13-23(5)14-17-37)28(18-25)31(38)34-20-24-8-7-15-33-19-24/h6-12,15,18-19,21-23H,13-14,16-17,20H2,1-5H3,(H,34,38)(H2,35,36,39)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=188.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.713 g/mol  logS: -7.48654  SlogP: 7.4051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145086  Sterimol/B1: 2.19055  Sterimol/B2: 5.49012  Sterimol/B3: 5.83991
  Sterimol/B4: 14.2197  Sterimol/L: 18.5532 
 
 Surface and Volume Properties
  Accessible surface: 904.781  Positive charged surface: 655.873  Negative charged surface: 248.908  Volume: 542.125
  Hydrophobic surface: 717.846  Hydrophilic surface: 186.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.