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CHEMDIV-ZINC06785466

 MMsINC code: MMs01023307
Type: Ionized
Formula: C20H31N4O2+
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCCC[NH+]1CCCC1
InChI:   InChI=1/C20H30N4O2/c1-14(2)12-18-20(26)23-17-13-15(6-7-16(17)22-18)19(25)21-8-5-11-24-9-3-4-10-24/h6-7,13-14,18,22H,3-5,8-12H2,1-2H3,(H,21,25)(H,23,26)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -3.86547  SlogP: 1.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349709  Sterimol/B1: 2.28683  Sterimol/B2: 3.6393  Sterimol/B3: 5.0536
  Sterimol/B4: 5.15186  Sterimol/L: 21.3306 
 
 Surface and Volume Properties
  Accessible surface: 683.422  Positive charged surface: 517.484  Negative charged surface: 165.938  Volume: 372.75
  Hydrophobic surface: 493.131  Hydrophilic surface: 190.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01023306
CHEMDIV-ZINC06785466