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COMGENEX-ZINC04926240

 MMsINC code: MMs01170010
Type: Neutral
Formula: C25H35N3O3
SMILES:   o1cccc1CN(C(=O)CN(C(C)C)C(=O)NC1CCCCC1)CCc1ccccc1
InChI:   InChI=1/C25H35N3O3/c1-20(2)28(25(30)26-22-12-7-4-8-13-22)19-24(29)27(18-23-14-9-17-31-23)16-15-21-10-5-3-6-11-21/h3,5-6,9-11,14,17,20,22H,4,7-8,12-13,15-16,18-19H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -5.03932  SlogP: 4.86997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762812  Sterimol/B1: 2.34685  Sterimol/B2: 5.16078  Sterimol/B3: 5.92114
  Sterimol/B4: 8.90092  Sterimol/L: 17.9207 
 
 Surface and Volume Properties
  Accessible surface: 751.972  Positive charged surface: 494.769  Negative charged surface: 257.203  Volume: 441
  Hydrophobic surface: 666.657  Hydrophilic surface: 85.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.