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PUBCHEM-ZINC01654525

 MMsINC code: MMs02817967
Type: Neutral
Formula: C21H22N2O2
SMILES:   O(C(=O)c1n(c2c(c1)cccc2)-c1ccccc1)CCN1CCCC1
InChI:   InChI=1/C21H22N2O2/c24-21(25-15-14-22-12-6-7-13-22)20-16-17-8-4-5-11-19(17)23(20)18-9-2-1-3-10-18/h1-5,8-11,16H,6-7,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.37757  SlogP: 3.8831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149365  Sterimol/B1: 2.26071  Sterimol/B2: 3.36546  Sterimol/B3: 5.35581
  Sterimol/B4: 7.917  Sterimol/L: 15.5663 
 
 Surface and Volume Properties
  Accessible surface: 563.416  Positive charged surface: 367.832  Negative charged surface: 190.779  Volume: 336.875
  Hydrophobic surface: 523.528  Hydrophilic surface: 39.888
 
 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


MMs02817968
PUBCHEM-ZINC01654525