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COMGENEX-ZINC05096485

 MMsINC code: MMs01174457
Type: Ionized
Formula: C18H28N3O+
SMILES:   O=C1N(C)C(=Nc2c1cccc2)C([NH2+]CCCCCC)CC
InChI:   InChI=1/C18H27N3O/c1-4-6-7-10-13-19-15(5-2)17-20-16-12-9-8-11-14(16)18(22)21(17)3/h8-9,11-12,15,19H,4-7,10,13H2,1-3H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -4.43163  SlogP: 2.7245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116013  Sterimol/B1: 3.89231  Sterimol/B2: 4.00734  Sterimol/B3: 5.17403
  Sterimol/B4: 7.52097  Sterimol/L: 15.7397 
 
 Surface and Volume Properties
  Accessible surface: 615.14  Positive charged surface: 451.554  Negative charged surface: 163.587  Volume: 329.125
  Hydrophobic surface: 521.107  Hydrophilic surface: 94.033
 
 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:


MMs01174456
COMGENEX-ZINC05096485