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NCID-ZINC02022242

 MMsINC code: MMs02377646
Type: Tautomer
Formula: C21H27N
SMILES:   N(C(C\C(=C(/CC)\c1ccccc1)\c1ccccc1)C)(C)C
InChI:   InChI=1/C21H27N/c1-5-20(18-12-8-6-9-13-18)21(16-17(2)22(3)4)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/b21-20+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.454 g/mol  logS: -4.90784  SlogP: 5.3476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313259  Sterimol/B1: 1.969  Sterimol/B2: 2.4201  Sterimol/B3: 6.22376
  Sterimol/B4: 8.94012  Sterimol/L: 14.2086 
 
 Surface and Volume Properties
  Accessible surface: 556.598  Positive charged surface: 386.676  Negative charged surface: 169.922  Volume: 333.5
  Hydrophobic surface: 523.519  Hydrophilic surface: 33.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02377645
NCID-ZINC02022242