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CHEMDIV-ZINC05055849

 MMsINC code: MMs00984494
Type: Neutral
Formula: C26H31N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCc2ccccc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C26H31N3O2/c1-3-20-11-13-22(14-12-20)26-28-24(19(2)31-26)18-29-15-7-10-23(17-29)25(30)27-16-21-8-5-4-6-9-21/h4-6,8-9,11-14,23H,3,7,10,15-18H2,1-2H3,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -6.4613  SlogP: 5.27359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405809  Sterimol/B1: 2.12427  Sterimol/B2: 3.37947  Sterimol/B3: 4.56449
  Sterimol/B4: 8.80733  Sterimol/L: 22.7014 
 
 Surface and Volume Properties
  Accessible surface: 780.132  Positive charged surface: 517.621  Negative charged surface: 262.511  Volume: 428.25
  Hydrophobic surface: 688.115  Hydrophilic surface: 92.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00984495
CHEMDIV-ZINC05055849