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COMGENEX-ZINC00747950

 MMsINC code: MMs01127319
Type: Neutral
Formula: C23H35N3O2
SMILES:   O=C(NC1CCCCC1)c1cc(NC(=O)CC(C)(C)C)ccc1N1CCCC1
InChI:   InChI=1/C23H35N3O2/c1-23(2,3)16-21(27)24-18-11-12-20(26-13-7-8-14-26)19(15-18)22(28)25-17-9-5-4-6-10-17/h11-12,15,17H,4-10,13-14,16H2,1-3H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.552 g/mol  logS: -5.43882  SlogP: 4.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807606  Sterimol/B1: 3.03021  Sterimol/B2: 3.88012  Sterimol/B3: 7.04492
  Sterimol/B4: 7.31418  Sterimol/L: 16.3381 
 
 Surface and Volume Properties
  Accessible surface: 699.108  Positive charged surface: 536.771  Negative charged surface: 162.337  Volume: 403.875
  Hydrophobic surface: 583.275  Hydrophilic surface: 115.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.