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CHEMDIV-ZINC06910991

 MMsINC code: MMs01059855
Type: Ionized
Formula: C20H31N4O+
SMILES:   O=C(NCCC[NH+]1CCN(CC1)C)c1cc2c(n(C)c(C)c2C)cc1
InChI:   InChI=1/C20H30N4O/c1-15-16(2)23(4)19-7-6-17(14-18(15)19)20(25)21-8-5-9-24-12-10-22(3)11-13-24/h6-7,14H,5,8-13H2,1-4H3,(H,21,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -2.31078  SlogP: 1.10454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677541  Sterimol/B1: 2.16575  Sterimol/B2: 3.44432  Sterimol/B3: 5.95854
  Sterimol/B4: 6.89502  Sterimol/L: 20.4983 
 
 Surface and Volume Properties
  Accessible surface: 669.041  Positive charged surface: 533.537  Negative charged surface: 129.513  Volume: 368.75
  Hydrophobic surface: 590.445  Hydrophilic surface: 78.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01059854
CHEMDIV-ZINC06910991