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COMGENEX-ZINC04586832

 MMsINC code: MMs01149263
Type: Ionized
Formula: C18H27N4O+
SMILES:   O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)CC[NH2+]CCC
InChI:   InChI=1/C18H26N4O/c1-2-10-19-11-7-17(23)22-12-8-14(9-13-22)18-20-15-5-3-4-6-16(15)21-18/h3-6,14,19H,2,7-13H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -2.3184  SlogP: 1.6324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446941  Sterimol/B1: 3.08834  Sterimol/B2: 3.55502  Sterimol/B3: 3.63676
  Sterimol/B4: 6.62813  Sterimol/L: 20.6686 
 
 Surface and Volume Properties
  Accessible surface: 629.634  Positive charged surface: 467.261  Negative charged surface: 162.373  Volume: 329.25
  Hydrophobic surface: 505.201  Hydrophilic surface: 124.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01149262
COMGENEX-ZINC04586832