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NCID-ZINC04721602

 MMsINC code: MMs02397150
Type: Neutral
Formula: C25H27N3O2
SMILES:   OC(C(=O)N1CC(N(CC1C)c1ncccc1)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27N3O2/c1-19-18-28(20(2)17-27(19)23-15-9-10-16-26-23)24(29)25(30,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,19-20,30H,17-18H2,1-2H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -4.56851  SlogP: 3.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150981  Sterimol/B1: 2.26874  Sterimol/B2: 2.99984  Sterimol/B3: 5.53644
  Sterimol/B4: 9.27729  Sterimol/L: 17.7498 
 
 Surface and Volume Properties
  Accessible surface: 651.966  Positive charged surface: 426.038  Negative charged surface: 225.928  Volume: 400.25
  Hydrophobic surface: 584.001  Hydrophilic surface: 67.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.