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CHEMDIV-ZINC06586673

 MMsINC code: MMs00998966
Type: Neutral
Formula: C23H21N5O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)NCCc1c3c([nH]c1)cccc3)C(=CC=C2)C
InChI:   InChI=1/C23H21N5O2/c1-14-6-5-11-28-20(14)26-21-17(23(28)30)12-19(27(21)2)22(29)24-10-9-15-13-25-18-8-4-3-7-16(15)18/h3-8,11-13,25H,9-10H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.454 g/mol  logS: -4.09645  SlogP: 3.79747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467351  Sterimol/B1: 2.74377  Sterimol/B2: 4.53149  Sterimol/B3: 4.80401
  Sterimol/B4: 6.68563  Sterimol/L: 20.998 
 
 Surface and Volume Properties
  Accessible surface: 679.831  Positive charged surface: 411.178  Negative charged surface: 264.949  Volume: 380.25
  Hydrophobic surface: 541.941  Hydrophilic surface: 137.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.