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COMGENEX-ZINC06682999

 MMsINC code: MMs01181156
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1ccnc1CN(CC1CCCCC1)C(=O)CN1Cc2c(cccc2)C1=O
InChI:   InChI=1/C21H25N3O2S/c25-20(15-24-13-17-8-4-5-9-18(17)21(24)26)23(14-19-22-10-11-27-19)12-16-6-2-1-3-7-16/h4-5,8-11,16H,1-3,6-7,12-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.25772  SlogP: 4.2408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788575  Sterimol/B1: 2.50927  Sterimol/B2: 4.6041  Sterimol/B3: 4.60478
  Sterimol/B4: 9.30497  Sterimol/L: 16.0709 
 
 Surface and Volume Properties
  Accessible surface: 642.845  Positive charged surface: 431.286  Negative charged surface: 211.559  Volume: 371.25
  Hydrophobic surface: 572.018  Hydrophilic surface: 70.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.