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CHEMDIV-ZINC05142509

 MMsINC code: MMs00991611
Type: Ionized
Formula: C23H32N3O2+
SMILES:   O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C23H31N3O2/c1-18-14-19(2)16-25(15-18)12-7-11-24-22(27)17-26-13-6-10-21(26)23(28)20-8-4-3-5-9-20/h3-6,8-10,13,18-19H,7,11-12,14-17H2,1-2H3,(H,24,27)/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -3.35337  SlogP: 2.0526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735132  Sterimol/B1: 2.26369  Sterimol/B2: 5.06815  Sterimol/B3: 6.39577
  Sterimol/B4: 6.39614  Sterimol/L: 18.9384 
 
 Surface and Volume Properties
  Accessible surface: 712.656  Positive charged surface: 492.409  Negative charged surface: 220.247  Volume: 402.875
  Hydrophobic surface: 589.299  Hydrophilic surface: 123.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00991610
CHEMDIV-ZINC05142509