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NCID-ZINC01731220

 MMsINC code: MMs02354131
Type: Tautomer
Formula: C18H27N
SMILES:   NC(Cc1ccccc1)C\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C18H27N/c1-15(2)8-7-9-16(3)12-13-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12,18H,7,9,13-14,19H2,1-3H3/b16-12+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.421 g/mol  logS: -4.31753  SlogP: 4.63917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851789  Sterimol/B1: 2.46508  Sterimol/B2: 3.88843  Sterimol/B3: 4.13116
  Sterimol/B4: 7.36373  Sterimol/L: 16.2645 
 
 Surface and Volume Properties
  Accessible surface: 578.143  Positive charged surface: 384.075  Negative charged surface: 194.068  Volume: 304.75
  Hydrophobic surface: 516.453  Hydrophilic surface: 61.69
 
 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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Parent related molecule:


MMs02354130
NCID-ZINC01731220