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CHEMDIV-ZINC06750760

 MMsINC code: MMs01013568
Type: Ionized
Formula: C19H28N3O+
SMILES:   O=C(NCC[NH+]1CCCC1)CCc1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C19H27N3O/c1-2-22-15-16(17-7-3-4-8-18(17)22)9-10-19(23)20-11-14-21-12-5-6-13-21/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.453 g/mol  logS: -2.4114  SlogP: 1.65507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333127  Sterimol/B1: 2.08603  Sterimol/B2: 3.37499  Sterimol/B3: 3.96157
  Sterimol/B4: 7.73041  Sterimol/L: 19.5654 
 
 Surface and Volume Properties
  Accessible surface: 637.166  Positive charged surface: 479.292  Negative charged surface: 153.879  Volume: 339
  Hydrophobic surface: 523.598  Hydrophilic surface: 113.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01013567
CHEMDIV-ZINC06750760