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CHEMDIV-ZINC04788986

 MMsINC code: MMs00955169
Type: Neutral
Formula: C31H38N4O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCC1CCN(CC1)Cc1cc(ccc1)C)CC
(C)C
InChI:   InChI=1/C31H38N4O2/c1-21(2)18-35-20-26(28-25-10-5-6-11-27(25)33(4)29(28)31(35)37)30(36)32-17-23-12-14-34(15-13-23)19-24-9-7-8-22(3)16-24/h5-11,16,20-21,23H,12-15,17-19H2,1-4H3,(H,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.671 g/mol  logS: -5.83815  SlogP: 5.59342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699203  Sterimol/B1: 2.43019  Sterimol/B2: 6.27072  Sterimol/B3: 7.24275
  Sterimol/B4: 7.94529  Sterimol/L: 21.1476 
 
 Surface and Volume Properties
  Accessible surface: 847.751  Positive charged surface: 583.661  Negative charged surface: 258.098  Volume: 508.25
  Hydrophobic surface: 751.237  Hydrophilic surface: 96.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00955170
CHEMDIV-ZINC04788986