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PUBCHEM-ZINC02007733

 MMsINC code: MMs02847264
Type: Neutral
Formula: C13H18N2O2
SMILES:   O(CC(O)CNC(C)C)c1ccccc1C#N
InChI:   InChI=1/C13H18N2O2/c1-10(2)15-8-12(16)9-17-13-6-4-3-5-11(13)7-14/h3-6,10,12,15-16H,8-9H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.00501  SlogP: 1.29598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455265  Sterimol/B1: 2.56118  Sterimol/B2: 4.02113  Sterimol/B3: 4.75524
  Sterimol/B4: 4.85384  Sterimol/L: 15.8006 
 
 Surface and Volume Properties
  Accessible surface: 507.532  Positive charged surface: 328.399  Negative charged surface: 179.133  Volume: 243
  Hydrophobic surface: 335.301  Hydrophilic surface: 172.231
 
 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


MMs02847265
PUBCHEM-ZINC02007733