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CHEMDIV-ZINC06823515

 MMsINC code: MMs01044688
Type: Ionized
Formula: C24H27N4O2+
SMILES:   o1c(nnc1C(=O)NC1CCCC1)-c1ccc(cc1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C24H26N4O2/c29-22(25-21-7-3-4-8-21)24-27-26-23(30-24)19-11-9-17(10-12-19)15-28-14-13-18-5-1-2-6-20(18)16-28/h1-2,5-6,9-12,21H,3-4,7-8,13-16H2,(H,25,29)/p+1

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Potential Energy
Epot(MMFF94)=68.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -6.08461  SlogP: 3.08297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352755  Sterimol/B1: 2.85145  Sterimol/B2: 3.24439  Sterimol/B3: 4.32458
  Sterimol/B4: 7.93441  Sterimol/L: 21.2115 
 
 Surface and Volume Properties
  Accessible surface: 718.604  Positive charged surface: 472.63  Negative charged surface: 245.974  Volume: 402
  Hydrophobic surface: 587.856  Hydrophilic surface: 130.748
 
 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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Parent related molecule:


MMs01044687
CHEMDIV-ZINC06823515