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NCID-ZINC05004581

 MMsINC code: MMs02426804
Type: Neutral
Formula: C11H20N2O
SMILES:   O=C(NC1CC2CCC1(C)C2(C)C)N
InChI:   InChI=1/C11H20N2O/c1-10(2)7-4-5-11(10,3)8(6-7)13-9(12)14/h7-8H,4-6H2,1-3H3,(H3,12,13,14)/t7-,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.294 g/mol  logS: -2.5134  SlogP: 1.8695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328118  Sterimol/B1: 2.97142  Sterimol/B2: 3.74464  Sterimol/B3: 4.5356
  Sterimol/B4: 4.84752  Sterimol/L: 11.3781 
 
 Surface and Volume Properties
  Accessible surface: 386.133  Positive charged surface: 275.61  Negative charged surface: 110.523  Volume: 206.375
  Hydrophobic surface: 228.386  Hydrophilic surface: 157.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.