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NCID-ZINC01639361

 MMsINC code: MMs02281631
Type: Neutral
Formula: C20H22N4O
SMILES:   O(C)c1cc2c(c3c4c([nH]c3cc2)c(cnc4NCCCN)C)cc1
InChI:   InChI=1/C20H22N4O/c1-12-11-23-20(22-9-3-8-21)18-17-15-6-5-14(25-2)10-13(15)4-7-16(17)24-19(12)18/h4-7,10-11,24H,3,8-9,21H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -4.3529  SlogP: 3.94702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416898  Sterimol/B1: 2.9766  Sterimol/B2: 3.27818  Sterimol/B3: 4.83307
  Sterimol/B4: 7.24724  Sterimol/L: 15.1179 
 
 Surface and Volume Properties
  Accessible surface: 571.554  Positive charged surface: 403.143  Negative charged surface: 147.675  Volume: 330.375
  Hydrophobic surface: 451.64  Hydrophilic surface: 119.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02281632
NCID-ZINC01639361