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PUBCHEM-ZINC03732935

 MMsINC code: MMs03061782
Type: Neutral
Formula: C18H29N
SMILES:   N1CCC(Cc2ccccc2)C1C(CCC)CCC
InChI:   InChI=1/C18H29N/c1-3-8-16(9-4-2)18-17(12-13-19-18)14-15-10-6-5-7-11-15/h5-7,10-11,16-19H,3-4,8-9,12-14H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.437 g/mol  logS: -4.40542  SlogP: 4.42357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125398  Sterimol/B1: 2.55517  Sterimol/B2: 4.13647  Sterimol/B3: 5.33403
  Sterimol/B4: 6.88306  Sterimol/L: 14.8911 
 
 Surface and Volume Properties
  Accessible surface: 542.023  Positive charged surface: 384.274  Negative charged surface: 157.749  Volume: 304
  Hydrophobic surface: 473.729  Hydrophilic surface: 68.294
 
 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


MMs03061783
PUBCHEM-ZINC03732935