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PUBCHEM-ZINC00276942

 MMsINC code: MMs02649041
Type: Neutral
Formula: C13H19NO
SMILES:   OCC1N(CCC1)Cc1cc(ccc1)C
InChI:   InChI=1/C13H19NO/c1-11-4-2-5-12(8-11)9-14-7-3-6-13(14)10-15/h2,4-5,8,13,15H,3,6-7,9-10H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.08009  SlogP: 2.21812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983366  Sterimol/B1: 3.22294  Sterimol/B2: 3.25265  Sterimol/B3: 3.61455
  Sterimol/B4: 5.75677  Sterimol/L: 12.1998 
 
 Surface and Volume Properties
  Accessible surface: 443.751  Positive charged surface: 325.5  Negative charged surface: 118.251  Volume: 225.375
  Hydrophobic surface: 393.542  Hydrophilic surface: 50.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02649042
PUBCHEM-ZINC00276942