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PUBCHEM-ZINC03632919

 MMsINC code: MMs03028382
Type: Neutral
Formula: C13H21N
SMILES:   N(C(Cc1ccc(cc1)CCC)C)C
InChI:   InChI=1/C13H21N/c1-4-5-12-6-8-13(9-7-12)10-11(2)14-3/h6-9,11,14H,4-5,10H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.318 g/mol  logS: -3.01842  SlogP: 2.78944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744405  Sterimol/B1: 3.25109  Sterimol/B2: 3.4019  Sterimol/B3: 3.88368
  Sterimol/B4: 4.31305  Sterimol/L: 14.596 
 
 Surface and Volume Properties
  Accessible surface: 461.56  Positive charged surface: 342.734  Negative charged surface: 118.826  Volume: 228
  Hydrophobic surface: 402.715  Hydrophilic surface: 58.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03028383
PUBCHEM-ZINC03632919