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IBS-ZINC02360516

 MMsINC code: MMs01843078
Type: Neutral
Formula: C23H32N4+2
SMILES:   [NH+]=1C[NH+](CN(c2ccccc2)C=1Nc1ccccc1)C1CCCC(C)C1C
InChI:   InChI=1/C23H30N4/c1-18-10-9-15-22(19(18)2)26-16-24-23(25-20-11-5-3-6-12-20)27(17-26)21-13-7-4-8-14-21/h3-8,11-14,18-19,22H,9-10,15-17H2,1-2H3,(H,24,25)/p+2/t18-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.537 g/mol  logS: -4.83791  SlogP: 1.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769611  Sterimol/B1: 3.78265  Sterimol/B2: 3.7949  Sterimol/B3: 4.03131
  Sterimol/B4: 9.24149  Sterimol/L: 16.5239 
 
 Surface and Volume Properties
  Accessible surface: 659.187  Positive charged surface: 453.434  Negative charged surface: 205.753  Volume: 389.75
  Hydrophobic surface: 588.468  Hydrophilic surface: 70.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 3
 
 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


MMs01843079
IBS-ZINC02360516