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ASINEX-ZINC04386787

MMsINC code: MMs00331458

Type: Neutral
Formula: C25H21N3O
SMILES:   O=C1N(C(c2c1[nH]nc2-c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C25H21N3O/c1-16-8-12-18(13-9-16)22-21-23(27-26-22)25(29)28(20-6-4-3-5-7-20)24(21)19-14-10-17(2)11-15-19/h3-15,24H,1-2H3,(H,26,27)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -7.07116  SlogP: 5.53884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154207  Sterimol/B1: 2.80531  Sterimol/B2: 5.47228  Sterimol/B3: 6.10629
  Sterimol/B4: 6.20226  Sterimol/L: 16.5149 
 
 Surface and Volume Properties
  Accessible surface: 636.046  Positive charged surface: 368.596  Negative charged surface: 267.449  Volume: 377.5
  Hydrophobic surface: 534.128  Hydrophilic surface: 101.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.