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NCID-ZINC01762682

 MMsINC code: MMs02368166
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1802 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: 0.349482  Sterimol/B1: 2.26515  Sterimol/B2: 2.7124  Sterimol/B3: 4.95608
  Sterimol/B4: 5.30806  Sterimol/L: 10.1521 
 
 Surface and Volume Properties
  Accessible surface: 354.607  Positive charged surface: 221.585  Negative charged surface: 58.6683  Volume: 177.375
  Hydrophobic surface: 263  Hydrophilic surface: 91.607
 
 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:


MMs02368165
NCID-ZINC01762682