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ASINEX-ZINC00619007

 MMsINC code: MMs00141563
Type: Neutral
Formula: C21H22N4O
SMILES:   O1CCN(CC1)CCn1c2c(cc(cc2)C)c2nc3c(nc12)cccc3
InChI:   InChI=1/C21H22N4O/c1-15-6-7-19-16(14-15)20-21(23-18-5-3-2-4-17(18)22-20)25(19)9-8-24-10-12-26-13-11-24/h2-7,14H,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.434 g/mol  logS: -5.05638  SlogP: 3.64472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540736  Sterimol/B1: 2.20443  Sterimol/B2: 3.09178  Sterimol/B3: 3.55265
  Sterimol/B4: 12.3474  Sterimol/L: 15.2765 
 
 Surface and Volume Properties
  Accessible surface: 622.77  Positive charged surface: 431.958  Negative charged surface: 185.183  Volume: 343.5
  Hydrophobic surface: 566.146  Hydrophilic surface: 56.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00141564
ASINEX-ZINC00619007