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APOLLO-ZINC02540617

 MMsINC code: MMs00053080
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N1CCNCC1)C(C)(C)C
InChI:   InChI=1/C9H18N2O/c1-9(2,3)8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.18557  SlogP: 0.4643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201775  Sterimol/B1: 2.97174  Sterimol/B2: 3.42557  Sterimol/B3: 3.79554
  Sterimol/B4: 4.89445  Sterimol/L: 10.7448 
 
 Surface and Volume Properties
  Accessible surface: 368.708  Positive charged surface: 288.436  Negative charged surface: 80.2721  Volume: 183.125
  Hydrophobic surface: 266.771  Hydrophilic surface: 101.937
 
 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


MMs00053081
APOLLO-ZINC02540617