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OTAVA-ZINC01965591

 MMsINC code: MMs02573963
Type: Neutral
Formula: C21H26N4S
SMILES:   s1c2CC(CCc2c2c1ncnc2Nc1ccc(N(CC)CC)cc1)C
InChI:   InChI=1/C21H26N4S/c1-4-25(5-2)16-9-7-15(8-10-16)24-20-19-17-11-6-14(3)12-18(17)26-21(19)23-13-22-20/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,22,23,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=94.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.533 g/mol  logS: -6.67011  SlogP: 5.40584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544181  Sterimol/B1: 1.969  Sterimol/B2: 4.81879  Sterimol/B3: 5.39675
  Sterimol/B4: 6.0202  Sterimol/L: 17.5088 
 
 Surface and Volume Properties
  Accessible surface: 629.566  Positive charged surface: 433.42  Negative charged surface: 191.57  Volume: 366.875
  Hydrophobic surface: 482.18  Hydrophilic surface: 147.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.