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PUBCHEM-ZINC05642015

 MMsINC code: MMs03332619
Type: Ionized
Formula: C20H29N4O+
SMILES:   O1CC[NH+](CC1)CCc1nc(N2CCC(CC2)C)c2c(n1)cccc2
InChI:   InChI=1/C20H28N4O/c1-16-6-10-24(11-7-16)20-17-4-2-3-5-18(17)21-19(22-20)8-9-23-12-14-25-15-13-23/h2-5,16H,6-15H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -3.67429  SlogP: 1.32367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644982  Sterimol/B1: 2.34916  Sterimol/B2: 3.29317  Sterimol/B3: 3.74647
  Sterimol/B4: 9.38558  Sterimol/L: 17.2736 
 
 Surface and Volume Properties
  Accessible surface: 637.481  Positive charged surface: 511.166  Negative charged surface: 121.463  Volume: 354.5
  Hydrophobic surface: 544.597  Hydrophilic surface: 92.884
 
 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:


MMs03332618
PUBCHEM-ZINC05642015