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NCID-ZINC05012924

 MMsINC code: MMs02428208
Type: Neutral
Formula: C30H44N4O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCCCCN(CC)CC)ccc2NCCCCN(CC)CC
InChI:   InChI=1/C30H44N4O2/c1-5-33(6-2)21-13-11-19-31-25-17-18-26(32-20-12-14-22-34(7-3)8-4)28-27(25)29(35)23-15-9-10-16-24(23)30(28)36/h9-10,15-18,31-32H,5-8,11-14,19-22H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.708 g/mol  logS: -5.38962  SlogP: 5.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271184  Sterimol/B1: 2.09506  Sterimol/B2: 2.49413  Sterimol/B3: 5.63549
  Sterimol/B4: 13.749  Sterimol/L: 24.4326 
 
 Surface and Volume Properties
  Accessible surface: 908.976  Positive charged surface: 669.57  Negative charged surface: 239.406  Volume: 524.75
  Hydrophobic surface: 748.399  Hydrophilic surface: 160.577
 
 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


MMs02428209
NCID-ZINC05012924