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CHEMDIV-ZINC00936890

 MMsINC code: MMs00859267
Type: Neutral
Formula: C22H23N5O2
SMILES:   O(C)c1ccc(cc1)C1n2ncnc2NC(C)=C1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C22H23N5O2/c1-13-5-10-18(14(2)11-13)26-21(28)19-15(3)25-22-23-12-24-27(22)20(19)16-6-8-17(29-4)9-7-16/h5-12,20H,1-4H3,(H,26,28)(H,23,24,25)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=109.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.459 g/mol  logS: -5.46185  SlogP: 3.92664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126935  Sterimol/B1: 3.99021  Sterimol/B2: 4.64154  Sterimol/B3: 5.59739
  Sterimol/B4: 7.31363  Sterimol/L: 16.5019 
 
 Surface and Volume Properties
  Accessible surface: 630.762  Positive charged surface: 417.881  Negative charged surface: 212.881  Volume: 374.5
  Hydrophobic surface: 493.063  Hydrophilic surface: 137.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.