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NCID-ZINC02242638

 MMsINC code: MMs02380173
Type: Tautomer
Formula: C10H19N
SMILES:   NCC1C2CC(CC1)C2(C)C
InChI:   InChI=1/C10H19N/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9H,3-6,11H2,1-2H3/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.89989  SlogP: 2.0174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339652  Sterimol/B1: 1.969  Sterimol/B2: 3.38276  Sterimol/B3: 4.64691
  Sterimol/B4: 5.55211  Sterimol/L: 10.7195 
 
 Surface and Volume Properties
  Accessible surface: 357.897  Positive charged surface: 231.956  Negative charged surface: 56.5319  Volume: 178
  Hydrophobic surface: 264.192  Hydrophilic surface: 93.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02380172
NCID-ZINC02242638