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COMGENEX-ZINC04807318

 MMsINC code: MMs01163553
Type: Neutral
Formula: C20H28N2O
SMILES:   O(CCCN(Cc1n(ccc1)Cc1ccccc1C)CC=C)C
InChI:   InChI=1/C20H28N2O/c1-4-12-21(13-8-15-23-3)17-20-11-7-14-22(20)16-19-10-6-5-9-18(19)2/h4-7,9-11,14H,1,8,12-13,15-17H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.457 g/mol  logS: -2.82894  SlogP: 4.40212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12689  Sterimol/B1: 2.38164  Sterimol/B2: 4.25938  Sterimol/B3: 5.37395
  Sterimol/B4: 6.76043  Sterimol/L: 15.6929 
 
 Surface and Volume Properties
  Accessible surface: 598.573  Positive charged surface: 412.433  Negative charged surface: 186.14  Volume: 344.625
  Hydrophobic surface: 510.651  Hydrophilic surface: 87.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01163554
COMGENEX-ZINC04807318