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APOLLO-ZINC04272180

 MMsINC code: MMs00057289
Type: Neutral
Formula: C11H16N2O
SMILES:   O1CCN(CC1)c1cc(ccc1)CN
InChI:   InChI=1/C11H16N2O/c12-9-10-2-1-3-11(8-10)13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -1.26869  SlogP: 1.2483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607361  Sterimol/B1: 2.50937  Sterimol/B2: 2.64876  Sterimol/B3: 3.2017
  Sterimol/B4: 6.45583  Sterimol/L: 12.0267 
 
 Surface and Volume Properties
  Accessible surface: 410.924  Positive charged surface: 322.488  Negative charged surface: 88.4359  Volume: 198.5
  Hydrophobic surface: 311.813  Hydrophilic surface: 99.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00057290
APOLLO-ZINC04272180