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NCID-ZINC01714727

 MMsINC code: MMs02340817
Type: Neutral
Formula: C23H32N6O
SMILES:   O(C)c1ccc(cc1)-c1nc2nc(N)cc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C23H32N6O/c1-5-29(6-2)13-7-8-16(3)26-19-14-21(24)28-23-22(19)25-15-20(27-23)17-9-11-18(30-4)12-10-17/h9-12,14-16H,5-8,13H2,1-4H3,(H3,24,26,27,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.55 g/mol  logS: -4.69278  SlogP: 4.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657209  Sterimol/B1: 2.16605  Sterimol/B2: 2.4981  Sterimol/B3: 6.11253
  Sterimol/B4: 10.5678  Sterimol/L: 21.1141 
 
 Surface and Volume Properties
  Accessible surface: 757.645  Positive charged surface: 565.263  Negative charged surface: 186.924  Volume: 418.125
  Hydrophobic surface: 546.014  Hydrophilic surface: 211.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02340818
NCID-ZINC01714727