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KEYORGANICS-ZINC01391348

 MMsINC code: MMs02099883
Type: Neutral
Formula: C15H22N2O2
SMILES:   O=C1N(CCC1)CC(O)CNCc1ccc(cc1)C
InChI:   InChI=1/C15H22N2O2/c1-12-4-6-13(7-5-12)9-16-10-14(18)11-17-8-2-3-15(17)19/h4-7,14,16,18H,2-3,8-11H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -1.69587  SlogP: 1.33432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728943  Sterimol/B1: 2.34872  Sterimol/B2: 3.60026  Sterimol/B3: 4.177
  Sterimol/B4: 5.18656  Sterimol/L: 17.3578 
 
 Surface and Volume Properties
  Accessible surface: 547.893  Positive charged surface: 384.166  Negative charged surface: 163.728  Volume: 274.625
  Hydrophobic surface: 454.908  Hydrophilic surface: 92.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02099884
KEYORGANICS-ZINC01391348