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CHEMBLOCK-ZINC01428257

 MMsINC code: MMs00522245
Type: Neutral
Formula: C20H18N4O3
SMILES:   O1c2cc(ccc2OC1)C1n2c3c(nc2NC(C)=C1C(=O)NC)cccc3
InChI:   InChI=1/C20H18N4O3/c1-11-17(19(25)21-2)18(12-7-8-15-16(9-12)27-10-26-15)24-14-6-4-3-5-13(14)23-20(24)22-11/h3-9,18H,10H2,1-2H3,(H,21,25)(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -4.72952  SlogP: 2.8954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170061  Sterimol/B1: 2.42064  Sterimol/B2: 3.95556  Sterimol/B3: 4.59772
  Sterimol/B4: 11.1641  Sterimol/L: 14.6025 
 
 Surface and Volume Properties
  Accessible surface: 578.596  Positive charged surface: 383.669  Negative charged surface: 194.927  Volume: 330.875
  Hydrophobic surface: 431.063  Hydrophilic surface: 147.533
 
 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.