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PUBCHEM-ZINC03621321

 MMsINC code: MMs03024351
Type: Neutral
Formula: C20H23N
SMILES:   N(CCCC=1Cc2c(cccc2)C=1c1ccccc1)(C)C
InChI:   InChI=1/C20H23N/c1-21(2)14-8-12-18-15-17-11-6-7-13-19(17)20(18)16-9-4-3-5-10-16/h3-7,9-11,13H,8,12,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.411 g/mol  logS: -4.13024  SlogP: 4.20366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807061  Sterimol/B1: 2.34212  Sterimol/B2: 3.60532  Sterimol/B3: 4.42222
  Sterimol/B4: 8.64577  Sterimol/L: 15.0316 
 
 Surface and Volume Properties
  Accessible surface: 557.566  Positive charged surface: 402.849  Negative charged surface: 154.716  Volume: 309.375
  Hydrophobic surface: 552.096  Hydrophilic surface: 5.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03024352
PUBCHEM-ZINC03621321