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COMGENEX-ZINC06695930

 MMsINC code: MMs01187653
Type: Neutral
Formula: C25H35N3O3
SMILES:   O(CC(=O)Nc1cc(CN(C(=O)c2cc(ccc2)C)C(C(C)C)C)c(N(C)C)cc1)C
InChI:   InChI=1/C25H35N3O3/c1-17(2)19(4)28(25(30)20-10-8-9-18(3)13-20)15-21-14-22(26-24(29)16-31-7)11-12-23(21)27(5)6/h8-14,17,19H,15-16H2,1-7H3,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=309.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -4.99694  SlogP: 4.59922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157605  Sterimol/B1: 2.51351  Sterimol/B2: 4.26854  Sterimol/B3: 5.0048
  Sterimol/B4: 11.3712  Sterimol/L: 17.428 
 
 Surface and Volume Properties
  Accessible surface: 713.247  Positive charged surface: 513.759  Negative charged surface: 199.488  Volume: 434.875
  Hydrophobic surface: 591.458  Hydrophilic surface: 121.789
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.