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CHEMDIV-ZINC06912661

 MMsINC code: MMs01059951
Type: Ionized
Formula: C21H33N4O+
SMILES:   O=C(NCCC[NH+]1CCN(CC1)C)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C21H32N4O/c1-5-25-17(3)16(2)19-15-18(7-8-20(19)25)21(26)22-9-6-10-24-13-11-23(4)12-14-24/h7-8,15H,5-6,9-14H2,1-4H3,(H,22,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -2.63799  SlogP: 1.49464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066757  Sterimol/B1: 2.25934  Sterimol/B2: 3.91927  Sterimol/B3: 4.82471
  Sterimol/B4: 7.36659  Sterimol/L: 20.4255 
 
 Surface and Volume Properties
  Accessible surface: 695.871  Positive charged surface: 542.027  Negative charged surface: 147.893  Volume: 387.5
  Hydrophobic surface: 596.084  Hydrophilic surface: 99.787
 
 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:


MMs01059950
CHEMDIV-ZINC06912661