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CHEMDIV-ZINC05143194

 MMsINC code: MMs00991692
Type: Ionized
Formula: C24H34N3O2+
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C24H33N3O2/c1-18-14-19(2)16-26(15-18)12-7-11-25-23(28)17-27-13-6-10-22(27)24(29)21-9-5-4-8-20(21)3/h4-6,8-10,13,18-19H,7,11-12,14-17H2,1-3H3,(H,25,28)/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -3.82729  SlogP: 2.36102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673994  Sterimol/B1: 2.82742  Sterimol/B2: 2.84285  Sterimol/B3: 5.70438
  Sterimol/B4: 8.48271  Sterimol/L: 19.9507 
 
 Surface and Volume Properties
  Accessible surface: 724.764  Positive charged surface: 508.781  Negative charged surface: 215.982  Volume: 421.5
  Hydrophobic surface: 607.12  Hydrophilic surface: 117.644
 
 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:


MMs00991691
CHEMDIV-ZINC05143194