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COMGENEX-ZINC04374374

 MMsINC code: MMs01133590
Type: Neutral
Formula: C25H31N3O3
SMILES:   o1c(ccc1Cn1cccc1CN(C(=O)CC)CCC)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H31N3O3/c1-4-15-28(24(29)5-2)17-21-12-9-16-27(21)18-22-13-14-23(31-22)25(30)26-19(3)20-10-7-6-8-11-20/h6-14,16,19H,4-5,15,17-18H2,1-3H3,(H,26,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -4.56691  SlogP: 5.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165568  Sterimol/B1: 2.14277  Sterimol/B2: 5.66302  Sterimol/B3: 6.69643
  Sterimol/B4: 9.56881  Sterimol/L: 17.0277 
 
 Surface and Volume Properties
  Accessible surface: 764.643  Positive charged surface: 469.516  Negative charged surface: 295.127  Volume: 431.75
  Hydrophobic surface: 607.076  Hydrophilic surface: 157.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.