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IBS-ZINC04037460

 MMsINC code: MMs01876260
Type: Neutral
Formula: C22H21N5O3
SMILES:   Oc1cc(ccc1-c1n[nH]c(c1)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)C
InChI:   InChI=1/C22H21N5O3/c1-13-9-10-16(19(28)11-13)17-12-18(25-24-17)21(29)23-20-14(2)26(3)27(22(20)30)15-7-5-4-6-8-15/h4-12,28H,1-3H3,(H,23,29)(H,24,25)

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Potential Energy
Epot(MMFF94)=147.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -5.08355  SlogP: 2.94562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357941  Sterimol/B1: 2.72723  Sterimol/B2: 3.68159  Sterimol/B3: 4.33658
  Sterimol/B4: 6.80602  Sterimol/L: 20.9198 
 
 Surface and Volume Properties
  Accessible surface: 694.833  Positive charged surface: 415.824  Negative charged surface: 279.009  Volume: 379.625
  Hydrophobic surface: 527.51  Hydrophilic surface: 167.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.