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CHEMDIV-ZINC06810066

 MMsINC code: MMs01037714
Type: Ionized
Formula: C14H22N3O+
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N1CC[NH2+]CC1
InChI:   InChI=1/C14H21N3O/c1-11(2)12-3-5-13(6-4-12)16-14(18)17-9-7-15-8-10-17/h3-6,11,15H,7-10H2,1-2H3,(H,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.35 g/mol  logS: -2.71795  SlogP: 1.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573474  Sterimol/B1: 2.14701  Sterimol/B2: 3.70017  Sterimol/B3: 3.82557
  Sterimol/B4: 4.92249  Sterimol/L: 15.7273 
 
 Surface and Volume Properties
  Accessible surface: 510.167  Positive charged surface: 403.355  Negative charged surface: 106.812  Volume: 265.5
  Hydrophobic surface: 380.75  Hydrophilic surface: 129.417
 
 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:


MMs01037713
CHEMDIV-ZINC06810066