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CHEMDIV-ZINC06767224

 MMsINC code: MMs01016946
Type: Neutral
Formula: C25H25N3O3
SMILES:   O=C1N(N=C(C2=C1CCCC2)c1ccccc1)C(C(=O)Nc1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C25H25N3O3/c1-16(24(30)26-20-14-12-18(13-15-20)17(2)29)28-25(31)22-11-7-6-10-21(22)23(27-28)19-8-4-3-5-9-19/h3-5,8-9,12-16H,6-7,10-11H2,1-2H3,(H,26,30)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -6.21593  SlogP: 4.3333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146778  Sterimol/B1: 1.969  Sterimol/B2: 3.51439  Sterimol/B3: 7.44394
  Sterimol/B4: 8.74314  Sterimol/L: 17.4341 
 
 Surface and Volume Properties
  Accessible surface: 700.657  Positive charged surface: 421.633  Negative charged surface: 279.024  Volume: 401
  Hydrophobic surface: 579.745  Hydrophilic surface: 120.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.