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PUBCHEM-ZINC02013663

 MMsINC code: MMs02850688
Type: Neutral
Formula: C13H25N
SMILES:   N(CCCC)C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C13H25N/c1-4-5-8-14-12-10-6-7-11(9-10)13(12,2)3/h10-12,14H,4-9H2,1-3H3/t10-,11+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.35 g/mol  logS: -2.37609  SlogP: 3.2008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154057  Sterimol/B1: 3.26301  Sterimol/B2: 3.85357  Sterimol/B3: 4.19728
  Sterimol/B4: 4.50418  Sterimol/L: 13.2517 
 
 Surface and Volume Properties
  Accessible surface: 445.946  Positive charged surface: 343.779  Negative charged surface: 102.168  Volume: 233
  Hydrophobic surface: 386.239  Hydrophilic surface: 59.707
 
 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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Ions/Tautomers related molecules


MMs02850689
PUBCHEM-ZINC02013663