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ASINEX-ZINC05017378

 MMsINC code: MMs00436531
Type: Ionized
Formula: C18H28N5O+
SMILES:   OCC[NH+]1CCN(CC1)c1nc(N(CC)CC)c2c(n1)cccc2
InChI:   InChI=1/C18H27N5O/c1-3-22(4-2)17-15-7-5-6-8-16(15)19-18(20-17)23-11-9-21(10-12-23)13-14-24/h5-8,24H,3-4,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -3.37646  SlogP: 0.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691679  Sterimol/B1: 2.70045  Sterimol/B2: 3.10892  Sterimol/B3: 4.88157
  Sterimol/B4: 8.15204  Sterimol/L: 16.4961 
 
 Surface and Volume Properties
  Accessible surface: 607.28  Positive charged surface: 484.316  Negative charged surface: 119.712  Volume: 343.375
  Hydrophobic surface: 456.272  Hydrophilic surface: 151.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00436530
ASINEX-ZINC05017378