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CHEMBRIDGE-ZINC04981056

 MMsINC code: MMs00818382
Type: Tautomer
Formula: C23H30N2
SMILES:   N(C)(C)c1ccc(cc1)\C=C\CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C23H30N2/c1-24(2)23-12-10-20(11-13-23)9-6-16-25-17-14-22(15-18-25)19-21-7-4-3-5-8-21/h3-13,22H,14-19H2,1-2H3/b9-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -4.46109  SlogP: 4.72047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317747  Sterimol/B1: 3.03212  Sterimol/B2: 4.1046  Sterimol/B3: 4.92464
  Sterimol/B4: 6.05918  Sterimol/L: 19.8787 
 
 Surface and Volume Properties
  Accessible surface: 665.742  Positive charged surface: 484.72  Negative charged surface: 181.022  Volume: 371.375
  Hydrophobic surface: 648.058  Hydrophilic surface: 17.684
 
 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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Parent related molecule:


MMs00818381
CHEMBRIDGE-ZINC04981056