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NCID-ZINC04416550

 MMsINC code: MMs02386345
Type: Neutral
Formula: C9H19N
SMILES:   N1C(CC(CC1C)C)(C)C
InChI:   InChI=1/C9H19N/c1-7-5-8(2)10-9(3,4)6-7/h7-8,10H,5-6H2,1-4H3/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -1.60848  SlogP: 2.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30993  Sterimol/B1: 2.44235  Sterimol/B2: 3.32994  Sterimol/B3: 3.493
  Sterimol/B4: 7.21808  Sterimol/L: 9.14574 
 
 Surface and Volume Properties
  Accessible surface: 353.203  Positive charged surface: 268.435  Negative charged surface: 84.768  Volume: 169.5
  Hydrophobic surface: 264.052  Hydrophilic surface: 89.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02386346
NCID-ZINC04416550