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COMGENEX-ZINC04606495

 MMsINC code: MMs01151494
Type: Ionized
Formula: C18H28N3O+
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C([NH2+]CCCC)CC
InChI:   InChI=1/C18H27N3O/c1-4-7-12-19-15(6-3)17-20-16-11-9-8-10-14(16)18(22)21(17)13-5-2/h8-11,15,19H,4-7,12-13H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -3.93017  SlogP: 2.7245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183644  Sterimol/B1: 2.55106  Sterimol/B2: 4.78224  Sterimol/B3: 6.73231
  Sterimol/B4: 8.13898  Sterimol/L: 16.0896 
 
 Surface and Volume Properties
  Accessible surface: 601.222  Positive charged surface: 431.064  Negative charged surface: 170.158  Volume: 329.875
  Hydrophobic surface: 486.531  Hydrophilic surface: 114.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01151493
COMGENEX-ZINC04606495