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ENAMINE-ZINC06831093

 MMsINC code: MMs01700932
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5266 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: 0.0736547  Sterimol/B1: 3.30401  Sterimol/B2: 3.88943  Sterimol/B3: 4.67744
  Sterimol/B4: 7.61959  Sterimol/L: 20.6569 
 
 Surface and Volume Properties
  Accessible surface: 700.748  Positive charged surface: 528.742  Negative charged surface: 168.887  Volume: 411.875
  Hydrophobic surface: 642.847  Hydrophilic surface: 57.901
 
 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:


MMs01700931
ENAMINE-ZINC06831093