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ENAMINE-ZINC05157501

 MMsINC code: MMs01593500
Type: Neutral
Formula: C23H19N5O3
SMILES:   o1cccc1C1N(N=C(C1)c1ccc(cc1)C)C(=O)CN1N=Nc2c(cccc2)C1=O
InChI:   InChI=1/C23H19N5O3/c1-15-8-10-16(11-9-15)19-13-20(21-7-4-12-31-21)28(25-19)22(29)14-27-23(30)17-5-2-3-6-18(17)24-26-27/h2-12,20H,13-14H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -6.15139  SlogP: 4.51592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550425  Sterimol/B1: 2.31852  Sterimol/B2: 3.6136  Sterimol/B3: 4.10615
  Sterimol/B4: 10.2302  Sterimol/L: 20.1635 
 
 Surface and Volume Properties
  Accessible surface: 703.159  Positive charged surface: 374.975  Negative charged surface: 328.185  Volume: 386.75
  Hydrophobic surface: 627.597  Hydrophilic surface: 75.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.