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ENAMINE-ZINC03381642

 MMsINC code: MMs01407318
Type: Neutral
Formula: C23H22N4S
SMILES:   s1c2CCCCc2c2c1nc(nc2NC(C)c1ccccc1)-c1cccnc1
InChI:   InChI=1/C23H22N4S/c1-15(16-8-3-2-4-9-16)25-22-20-18-11-5-6-12-19(18)28-23(20)27-21(26-22)17-10-7-13-24-14-17/h2-4,7-10,13-15H,5-6,11-12H2,1H3,(H,25,26,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.523 g/mol  logS: -7.27183  SlogP: 5.90064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621764  Sterimol/B1: 2.1744  Sterimol/B2: 4.6146  Sterimol/B3: 5.09045
  Sterimol/B4: 9.42441  Sterimol/L: 15.4382 
 
 Surface and Volume Properties
  Accessible surface: 635.794  Positive charged surface: 405.738  Negative charged surface: 220.988  Volume: 374.5
  Hydrophobic surface: 567.753  Hydrophilic surface: 68.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.