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PUBCHEM-ZINC06846021

 MMsINC code: MMs03873617
Type: Neutral
Formula: C23H21N5O2
SMILES:   O=C1N2C=C(C=CC2=NC=2N(C(=N)C(=CC1=2)C(=O)NCC=C)c1ccc(cc1)C)C
InChI:   InChI=1/C23H21N5O2/c1-4-11-25-22(29)17-12-18-21(26-19-10-7-15(3)13-27(19)23(18)30)28(20(17)24)16-8-5-14(2)6-9-16/h4-10,12-13,24H,1,11H2,2-3H3,(H,25,29)/b24-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.454 g/mol  logS: -5.76731  SlogP: 2.94679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471415  Sterimol/B1: 2.28884  Sterimol/B2: 2.723  Sterimol/B3: 4.58596
  Sterimol/B4: 13.2961  Sterimol/L: 16.4419 
 
 Surface and Volume Properties
  Accessible surface: 676.416  Positive charged surface: 389.375  Negative charged surface: 287.041  Volume: 378.125
  Hydrophobic surface: 488.779  Hydrophilic surface: 187.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.