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NCID-ZINC01648559

 MMsINC code: MMs02288689
Type: Neutral
Formula: C21H24N6O
SMILES:   Oc1ccc(Nc2c3c4nnn(c4ccc3ncc2)C)cc1CN(CC)CC
InChI:   InChI=1/C21H24N6O/c1-4-27(5-2)13-14-12-15(6-9-19(14)28)23-17-10-11-22-16-7-8-18-21(20(16)17)24-25-26(18)3/h6-12,28H,4-5,13H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.464 g/mol  logS: -3.42345  SlogP: 4.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117358  Sterimol/B1: 3.06148  Sterimol/B2: 3.44417  Sterimol/B3: 6.52166
  Sterimol/B4: 6.73732  Sterimol/L: 17.8843 
 
 Surface and Volume Properties
  Accessible surface: 637.773  Positive charged surface: 435.577  Negative charged surface: 197.318  Volume: 366.25
  Hydrophobic surface: 478.354  Hydrophilic surface: 159.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02288690
NCID-ZINC01648559