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AURORAFEINCHEMIE-ZINC04000370

 MMsINC code: MMs00460607
Type: Neutral
Formula: C22H21N5O2
SMILES:   O=C(NC(C(=O)NCc1ccncc1)C)c1nc(c2[nH]c3c(c2c1)cccc3)C
InChI:   InChI=1/C22H21N5O2/c1-13-20-17(16-5-3-4-6-18(16)27-20)11-19(25-13)22(29)26-14(2)21(28)24-12-15-7-9-23-10-8-15/h3-11,14,27H,12H2,1-2H3,(H,24,28)(H,26,29)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -3.8853  SlogP: 3.12062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304076  Sterimol/B1: 1.969  Sterimol/B2: 3.92645  Sterimol/B3: 3.98204
  Sterimol/B4: 8.01591  Sterimol/L: 21.8799 
 
 Surface and Volume Properties
  Accessible surface: 693.457  Positive charged surface: 434.818  Negative charged surface: 246.67  Volume: 372
  Hydrophobic surface: 544.385  Hydrophilic surface: 149.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.