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ENAMINE-ZINC01497913

 MMsINC code: MMs01242020
Type: Neutral
Formula: C23H31N4O2S+
SMILES:   s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOC(=O)C1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C23H31N4O2S/c1-13-20(30-12-27(13)11-19-10-25-14(2)26-22(19)24)3-4-29-23(28)21-17-6-15-5-16(8-17)9-18(21)7-15/h10,12,15-18,21H,3-9,11H2,1-2H3,(H2,24,25,26)/q+1/t15-,16+,17-,18+,21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -5.44015  SlogP: 3.49731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490556  Sterimol/B1: 3.24673  Sterimol/B2: 4.57713  Sterimol/B3: 4.7142
  Sterimol/B4: 5.49436  Sterimol/L: 20.0595 
 
 Surface and Volume Properties
  Accessible surface: 692.442  Positive charged surface: 510.934  Negative charged surface: 181.508  Volume: 407
  Hydrophobic surface: 557.293  Hydrophilic surface: 135.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.