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MAYBRIDGE-ZINC04300890

 MMsINC code: MMs02164128
Type: Tautomer
Formula: C10H21N
SMILES:   NC1CC(CCC1C(C)C)C
InChI:   InChI=1/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -2.50047  SlogP: 2.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160015  Sterimol/B1: 2.77169  Sterimol/B2: 3.50088  Sterimol/B3: 3.75515
  Sterimol/B4: 3.82688  Sterimol/L: 11.0249 
 
 Surface and Volume Properties
  Accessible surface: 368.276  Positive charged surface: 284.883  Negative charged surface: 83.3932  Volume: 186.375
  Hydrophobic surface: 267.991  Hydrophilic surface: 100.285
 
 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:


MMs02164127
MAYBRIDGE-ZINC04300890