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IBS-ZINC02360516

 MMsINC code: MMs01843079
Type: Tautomer
Formula: C23H30N4
SMILES:   N=1CN(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)/t18-,19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.521 g/mol  logS: -4.88669  SlogP: 5.0164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927262  Sterimol/B1: 3.56022  Sterimol/B2: 4.05316  Sterimol/B3: 4.37908
  Sterimol/B4: 9.00598  Sterimol/L: 15.7079 
 
 Surface and Volume Properties
  Accessible surface: 645.175  Positive charged surface: 430.668  Negative charged surface: 214.507  Volume: 379.25
  Hydrophobic surface: 590.381  Hydrophilic surface: 54.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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MMs01843078
IBS-ZINC02360516