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ASINEX-ZINC04811610

 MMsINC code: MMs00371982
Type: Ionized
Formula: C23H38N4O+2
SMILES:   [O-]C(C[NH+]1C2CCCc3c2n(CC1)c1c3cc(cc1)C)C[NH2+]CCC[NH+](C)C
InChI:   InChI=1/C23H35N4O/c1-17-8-9-21-20(14-17)19-6-4-7-22-23(19)27(21)13-12-26(22)16-18(28)15-24-10-5-11-25(2)3/h8-9,14,18,22,24H,4-7,10-13,15-16H2,1-3H3/q-1/p+3/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.584 g/mol  logS: -2.46574  SlogP: -0.51541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981499  Sterimol/B1: 2.51105  Sterimol/B2: 4.28327  Sterimol/B3: 5.87401
  Sterimol/B4: 8.11544  Sterimol/L: 20.7783 
 
 Surface and Volume Properties
  Accessible surface: 726.782  Positive charged surface: 605.096  Negative charged surface: 116.311  Volume: 416.375
  Hydrophobic surface: 613.329  Hydrophilic surface: 113.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 3
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00371981
ASINEX-ZINC04811610