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CHEMDIV-ZINC02926272

 MMsINC code: MMs00892487
Type: Neutral
Formula: C25H29N3O4
SMILES:   O(C)c1c(OC)cc(-n2c3c(nc2)cc(cc3)C(=O)NCCC=2CCCCC=2)cc1OC
InChI:   InChI=1/C25H29N3O4/c1-30-22-14-19(15-23(31-2)24(22)32-3)28-16-27-20-13-18(9-10-21(20)28)25(29)26-12-11-17-7-5-4-6-8-17/h7,9-10,13-16H,4-6,8,11-12H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.524 g/mol  logS: -5.78707  SlogP: 4.6716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385422  Sterimol/B1: 2.35596  Sterimol/B2: 2.478  Sterimol/B3: 5.52855
  Sterimol/B4: 8.3792  Sterimol/L: 22.5486 
 
 Surface and Volume Properties
  Accessible surface: 761.788  Positive charged surface: 587.371  Negative charged surface: 174.417  Volume: 426.5
  Hydrophobic surface: 659.786  Hydrophilic surface: 102.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.