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PUBCHEM-ZINC04188985

 MMsINC code: MMs03097632
Type: Neutral
Formula: C31H43N5O4
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1)CC(=
O)NCCOC
InChI:   InChI=1/C31H43N5O4/c1-22(2)25-12-9-13-26(23(3)4)28(25)33-30(39)34-17-14-31(15-18-34)29(38)35(20-27(37)32-16-19-40-5)21-36(31)24-10-7-6-8-11-24/h6-13,22-23H,14-21H2,1-5H3,(H,32,37)(H,33,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.716 g/mol  logS: -6.21428  SlogP: 4.3688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925148  Sterimol/B1: 3.96367  Sterimol/B2: 5.38291  Sterimol/B3: 5.50861
  Sterimol/B4: 8.81483  Sterimol/L: 20.6779 
 
 Surface and Volume Properties
  Accessible surface: 878.234  Positive charged surface: 641.25  Negative charged surface: 236.984  Volume: 546.125
  Hydrophobic surface: 717.56  Hydrophilic surface: 160.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.