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APOLLO-ZINC02539614

 MMsINC code: MMs00053047
Type: Tautomer
Formula: C10H19N
SMILES:   NC1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3/t7-,8+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.08498  SlogP: 2.1599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.667776  Sterimol/B1: 2.07236  Sterimol/B2: 3.75811  Sterimol/B3: 4.20562
  Sterimol/B4: 5.62596  Sterimol/L: 9.20399 
 
 Surface and Volume Properties
  Accessible surface: 341.327  Positive charged surface: 255.544  Negative charged surface: 85.7833  Volume: 176.875
  Hydrophobic surface: 242.793  Hydrophilic surface: 98.534
 
 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:


MMs00053046
APOLLO-ZINC02539614