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IBS-ZINC05304731

 MMsINC code: MMs01937492
Type: Neutral
Formula: C25H26N2O3
SMILES:   O=C1N(c2ccc(cc2C)C)C(=O)C2C1C(N1C2CCC1)C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H26N2O3/c1-14-6-9-17(10-7-14)23(28)22-21-20(19-5-4-12-26(19)22)24(29)27(25(21)30)18-11-8-15(2)13-16(18)3/h6-11,13,19-22H,4-5,12H2,1-3H3/t19-,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.33676  SlogP: 3.44696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849199  Sterimol/B1: 2.37323  Sterimol/B2: 3.51967  Sterimol/B3: 4.18546
  Sterimol/B4: 8.29614  Sterimol/L: 18.8072 
 
 Surface and Volume Properties
  Accessible surface: 660.977  Positive charged surface: 400.493  Negative charged surface: 260.484  Volume: 389.125
  Hydrophobic surface: 587.202  Hydrophilic surface: 73.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.