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CHEMBRIDGE-ZINC03878993

 MMsINC code: MMs00756058
Type: Neutral
Formula: C25H28N4O5
SMILES:   O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C\Nc1ccc(cc1)C(OCCN(CC)CC)=
O
InChI:   InChI=1/C25H28N4O5/c1-3-28(4-2)14-15-34-24(32)19-10-12-20(13-11-19)26-16-21-22(30)27-25(33)29(23(21)31)17-18-8-6-5-7-9-18/h5-13,16,26H,3-4,14-15,17H2,1-2H3,(H,27,30,33)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.522 g/mol  logS: -4.9967  SlogP: 3.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454026  Sterimol/B1: 2.38213  Sterimol/B2: 4.28775  Sterimol/B3: 6.20383
  Sterimol/B4: 7.58784  Sterimol/L: 20.094 
 
 Surface and Volume Properties
  Accessible surface: 780.193  Positive charged surface: 485.824  Negative charged surface: 294.369  Volume: 443.125
  Hydrophobic surface: 563.651  Hydrophilic surface: 216.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs00756059
CHEMBRIDGE-ZINC03878993