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CHEMDIV-ZINC05055413

 MMsINC code: MMs00984419
Type: Ionized
Formula: C22H30N3O+
SMILES:   O=C(N1CC[NH+](CC1)C1CCCC1)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C22H29N3O/c26-22(25-16-14-23(15-17-25)20-10-4-5-11-20)21(24-12-6-7-13-24)18-19-8-2-1-3-9-19/h1-3,6-9,12-13,20-21H,4-5,10-11,14-18H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -2.59632  SlogP: 2.03707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124375  Sterimol/B1: 2.99284  Sterimol/B2: 4.49633  Sterimol/B3: 4.7273
  Sterimol/B4: 8.50875  Sterimol/L: 16.6159 
 
 Surface and Volume Properties
  Accessible surface: 638.313  Positive charged surface: 450.775  Negative charged surface: 187.537  Volume: 376
  Hydrophobic surface: 581.671  Hydrophilic surface: 56.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00984418
CHEMDIV-ZINC05055413