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ENAMINE-ZINC06831094

 MMsINC code: MMs01700934
Type: Ionized
Formula: C26H28N3O+
SMILES:   O(C)c1ccc(cc1)C1[NH2+]CC(c2c1[nH]c1c2cccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H27N3O/c1-29(2)19-12-8-17(9-13-19)22-16-27-25(18-10-14-20(30-3)15-11-18)26-24(22)21-6-4-5-7-23(21)28-26/h4-15,22,25,27-28H,16H2,1-3H3/p+1/t22-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.53 g/mol  logS: -5.11583  SlogP: 4.1363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160586  Sterimol/B1: 3.19856  Sterimol/B2: 4.46822  Sterimol/B3: 4.56145
  Sterimol/B4: 8.67585  Sterimol/L: 17.8103 
 
 Surface and Volume Properties
  Accessible surface: 690.181  Positive charged surface: 517.596  Negative charged surface: 169.717  Volume: 414.125
  Hydrophobic surface: 621.554  Hydrophilic surface: 68.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01700933
ENAMINE-ZINC06831094