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COMGENEX-ZINC06773528

 MMsINC code: MMs01205451
Type: Neutral
Formula: C24H33N3O4
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCN(CC2)C(=O)CC(C)C)C(=O)NC1CC1
InChI:   InChI=1/C24H33N3O4/c1-16(2)13-21(28)26-11-9-24(10-12-26)27(23(30)18-6-4-5-17(3)14-18)20(15-31-24)22(29)25-19-7-8-19/h4-6,14,16,19-20H,7-13,15H2,1-3H3,(H,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=262.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.545 g/mol  logS: -4.82986  SlogP: 2.47942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665465  Sterimol/B1: 2.1431  Sterimol/B2: 3.59492  Sterimol/B3: 3.98303
  Sterimol/B4: 10.2026  Sterimol/L: 18.6204 
 
 Surface and Volume Properties
  Accessible surface: 683.551  Positive charged surface: 486.027  Negative charged surface: 197.524  Volume: 415.125
  Hydrophobic surface: 549.723  Hydrophilic surface: 133.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.