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PUBCHEM-ZINC03732937

 MMsINC code: MMs03061786
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4067 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: 0.260526  Sterimol/B1: 2.16337  Sterimol/B2: 3.50893  Sterimol/B3: 5.82329
  Sterimol/B4: 8.39762  Sterimol/L: 14.4636 
 
 Surface and Volume Properties
  Accessible surface: 543.981  Positive charged surface: 394.535  Negative charged surface: 149.447  Volume: 299.875
  Hydrophobic surface: 476.812  Hydrophilic surface: 67.169
 
 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


MMs03061787
PUBCHEM-ZINC03732937