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CHEMDIV-ZINC06803016

 MMsINC code: MMs01030152
Type: Neutral
Formula: C23H21N5O2
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)C)CC(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H21N5O2/c1-27-20-9-5-3-7-17(20)18-13-26-28(23(30)22(18)27)14-21(29)24-11-10-15-12-25-19-8-4-2-6-16(15)19/h2-9,12-13,25H,10-11,14H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.454 g/mol  logS: -4.41533  SlogP: 3.16737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599204  Sterimol/B1: 2.07553  Sterimol/B2: 3.18237  Sterimol/B3: 5.2943
  Sterimol/B4: 7.35811  Sterimol/L: 20.3287 
 
 Surface and Volume Properties
  Accessible surface: 689.919  Positive charged surface: 437.28  Negative charged surface: 242.465  Volume: 378.25
  Hydrophobic surface: 525.561  Hydrophilic surface: 164.358
 
 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.