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COMGENEX-ZINC06696212

 MMsINC code: MMs01187956
Type: Neutral
Formula: C25H35N3O3
SMILES:   O(CC(=O)Nc1cc(CN(C(=O)C(CC)c2ccccc2)CCC)c(N(C)C)cc1)C
InChI:   InChI=1/C25H35N3O3/c1-6-15-28(25(30)22(7-2)19-11-9-8-10-12-19)17-20-16-21(26-24(29)18-31-5)13-14-23(20)27(3)4/h8-14,16,22H,6-7,15,17-18H2,1-5H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -4.7725  SlogP: 4.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191256  Sterimol/B1: 2.33514  Sterimol/B2: 5.11972  Sterimol/B3: 5.88959
  Sterimol/B4: 10.0905  Sterimol/L: 18.2489 
 
 Surface and Volume Properties
  Accessible surface: 721.774  Positive charged surface: 544.035  Negative charged surface: 177.738  Volume: 439.25
  Hydrophobic surface: 606.381  Hydrophilic surface: 115.393
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.