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PUBCHEM-ZINC05849080

 MMsINC code: MMs03415652
Type: Neutral
Formula: C11H16N2O
SMILES:   O=C(NCCCCN)c1ccccc1
InChI:   InChI=1/C11H16N2O/c12-8-4-5-9-13-11(14)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,12H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -1.62591  SlogP: 1.1553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154227  Sterimol/B1: 2.30066  Sterimol/B2: 2.48867  Sterimol/B3: 3.35612
  Sterimol/B4: 4.75495  Sterimol/L: 15.6389 
 
 Surface and Volume Properties
  Accessible surface: 442.922  Positive charged surface: 303.307  Negative charged surface: 139.615  Volume: 204.75
  Hydrophobic surface: 330.966  Hydrophilic surface: 111.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03415653
PUBCHEM-ZINC05849080