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PUBCHEM-ZINC05624796

 MMsINC code: MMs03327316
Type: Ionized
Formula: C20H27N4O+
SMILES:   O1CC[NH+](CC1)CCc1nc(N(CC=C)CC=C)c2c(n1)cccc2
InChI:   InChI=1/C20H26N4O/c1-3-10-24(11-4-2)20-17-7-5-6-8-18(17)21-19(22-20)9-12-23-13-15-25-16-14-23/h3-8H,1-2,9-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -3.39738  SlogP: 1.26577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117878  Sterimol/B1: 2.47263  Sterimol/B2: 2.47324  Sterimol/B3: 6.77277
  Sterimol/B4: 8.8196  Sterimol/L: 16.7595 
 
 Surface and Volume Properties
  Accessible surface: 637.819  Positive charged surface: 464.83  Negative charged surface: 169.4  Volume: 359.75
  Hydrophobic surface: 486.526  Hydrophilic surface: 151.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03327315
PUBCHEM-ZINC05624796