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COMGENEX-ZINC04369833

 MMsINC code: MMs01132946
Type: Neutral
Formula: C25H35N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)c2ccc(cc2)CCCCCC)ccc1N(C)C)C
InChI:   InChI=1/C25H35N3O3/c1-5-6-7-8-9-19-10-12-20(13-11-19)24(29)27-21-14-15-23(28(2)3)22(18-21)25(30)26-16-17-31-4/h10-15,18H,5-9,16-17H2,1-4H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -6.62107  SlogP: 4.50387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422933  Sterimol/B1: 2.42326  Sterimol/B2: 5.86234  Sterimol/B3: 6.32532
  Sterimol/B4: 6.94096  Sterimol/L: 22.7093 
 
 Surface and Volume Properties
  Accessible surface: 812.23  Positive charged surface: 633.947  Negative charged surface: 178.283  Volume: 445
  Hydrophobic surface: 721.273  Hydrophilic surface: 90.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.