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CHEMDIV-ZINC06877272

 MMsINC code: MMs01052502
Type: Ionized
Formula: C18H28N3O+
SMILES:   O=C(Nc1ccc(cc1)C)N1CCC(CC1)C[NH+]1CCCC1
InChI:   InChI=1/C18H27N3O/c1-15-4-6-17(7-5-15)19-18(22)21-12-8-16(9-13-21)14-20-10-2-3-11-20/h4-7,16H,2-3,8-14H2,1H3,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -2.85071  SlogP: 1.91762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570248  Sterimol/B1: 2.83061  Sterimol/B2: 3.00739  Sterimol/B3: 4.52776
  Sterimol/B4: 5.98092  Sterimol/L: 18.8626 
 
 Surface and Volume Properties
  Accessible surface: 601.665  Positive charged surface: 461.739  Negative charged surface: 139.926  Volume: 324
  Hydrophobic surface: 544.533  Hydrophilic surface: 57.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01052501
CHEMDIV-ZINC06877272