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CHEMDIV-ZINC05182683

 MMsINC code: MMs00994245
Type: Ionized
Formula: C25H32N3O3+
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3)C(C)C)c1C)c(C[NH+]1CCN(CC1)C)c(O)cc2
InChI:   InChI=1/C25H31N3O3/c1-16(2)18-5-7-19(8-6-18)26-25(30)23-17(3)31-22-10-9-21(29)20(24(22)23)15-28-13-11-27(4)12-14-28/h5-10,16,29H,11-15H2,1-4H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -6.14979  SlogP: 3.41922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100929  Sterimol/B1: 2.14314  Sterimol/B2: 2.2049  Sterimol/B3: 5.67794
  Sterimol/B4: 11.3211  Sterimol/L: 17.6124 
 
 Surface and Volume Properties
  Accessible surface: 711.042  Positive charged surface: 520.873  Negative charged surface: 187.361  Volume: 431.5
  Hydrophobic surface: 596.342  Hydrophilic surface: 114.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00994244
CHEMDIV-ZINC05182683