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NCID-ZINC05640646

 MMsINC code: MMs02481868
Type: Neutral
Formula: C11H22N+
SMILES:   [NH3+]CC1(C2CC(CC2)C1(C)C)C
InChI:   InChI=1/C11H21N/c1-10(2)8-4-5-9(6-8)11(10,3)7-12/h8-9H,4-7,12H2,1-3H3/p+1/t8-,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.304 g/mol  logS: -3.07727  SlogP: 1.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.566119  Sterimol/B1: 2.04763  Sterimol/B2: 3.49635  Sterimol/B3: 5.43518
  Sterimol/B4: 5.61434  Sterimol/L: 9.20478 
 
 Surface and Volume Properties
  Accessible surface: 363.569  Positive charged surface: 294.089  Negative charged surface: 69.4795  Volume: 197.875
  Hydrophobic surface: 262.864  Hydrophilic surface: 100.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02481869
NCID-ZINC05640646