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OTAVA-ZINC05485891

 MMsINC code: MMs02598359
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCCC)C2=O)-c1cc2CCCCc2cc1
InChI:   InChI=1/C22H25N3O2S/c1-2-3-10-23-19(26)12-25-14-24-21-20(22(25)27)18(13-28-21)17-9-8-15-6-4-5-7-16(15)11-17/h8-9,11,13-14H,2-7,10,12H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=51.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -7.46614  SlogP: 4.32574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656517  Sterimol/B1: 2.90067  Sterimol/B2: 3.38444  Sterimol/B3: 4.48007
  Sterimol/B4: 9.8972  Sterimol/L: 18.2078 
 
 Surface and Volume Properties
  Accessible surface: 681.3  Positive charged surface: 459.733  Negative charged surface: 221.566  Volume: 382.625
  Hydrophobic surface: 560.134  Hydrophilic surface: 121.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.