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PUBCHEM-ZINC05843024

 MMsINC code: MMs03411851
Type: Neutral
Formula: C13H25N
SMILES:   N1C2C(CCC1CCC)C(CCC2)C
InChI:   InChI=1/C13H25N/c1-3-5-11-8-9-12-10(2)6-4-7-13(12)14-11/h10-14H,3-9H2,1-2H3/t10-,11+,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.35 g/mol  logS: -2.81498  SlogP: 3.3433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175126  Sterimol/B1: 2.82034  Sterimol/B2: 4.17401  Sterimol/B3: 4.44166
  Sterimol/B4: 4.67668  Sterimol/L: 12.2605 
 
 Surface and Volume Properties
  Accessible surface: 431.044  Positive charged surface: 345.449  Negative charged surface: 85.5953  Volume: 230
  Hydrophobic surface: 388.029  Hydrophilic surface: 43.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03411852
PUBCHEM-ZINC05843024