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CHEMDIV-ZINC04757648

 MMsINC code: MMs00947442
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC(=O)Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1)c1cc(ccc1)C
InChI:   InChI=1/C25H29N3O2/c1-17-9-11-28(12-10-17)24-14-19(3)22-15-20(7-8-23(22)27-24)26-25(29)16-30-21-6-4-5-18(2)13-21/h4-8,13-15,17H,9-12,16H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.47611  SlogP: 5.10544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156661  Sterimol/B1: 2.42681  Sterimol/B2: 2.50952  Sterimol/B3: 3.99542
  Sterimol/B4: 7.32743  Sterimol/L: 23.3664 
 
 Surface and Volume Properties
  Accessible surface: 732.64  Positive charged surface: 497.101  Negative charged surface: 230.66  Volume: 406.125
  Hydrophobic surface: 631.392  Hydrophilic surface: 101.248
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.