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CHEMBRIDGE-ZINC04845942

 MMsINC code: MMs00802371
Type: Neutral
Formula: C25H26N2O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NCc2ccccc2)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C25H26N2O3/c28-23(26-15-17-9-5-2-6-10-17)20(13-16-7-3-1-4-8-16)27-24(29)21-18-11-12-19(14-18)22(21)25(27)30/h1-10,18-22H,11-15H2,(H,26,28)/t18-,19+,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.47207  SlogP: 3.21157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104224  Sterimol/B1: 2.32147  Sterimol/B2: 3.70405  Sterimol/B3: 4.18913
  Sterimol/B4: 10.41  Sterimol/L: 16.6663 
 
 Surface and Volume Properties
  Accessible surface: 661.575  Positive charged surface: 405.647  Negative charged surface: 255.928  Volume: 389
  Hydrophobic surface: 593.74  Hydrophilic surface: 67.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.