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CHEMDIV-ZINC03044638

 MMsINC code: MMs00907340
Type: Neutral
Formula: C24H26N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(c2c(cccc2)C1=O)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C24H26N2O4/c1-15-6-9-17(10-7-15)25-23(27)22-18-4-2-3-5-19(18)24(28)26(22)13-16-8-11-20-21(12-16)30-14-29-20/h2-5,8,11-12,15,17,22H,6-7,9-10,13-14H2,1H3,(H,25,27)/t15-,17+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -5.42935  SlogP: 4.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110922  Sterimol/B1: 2.09389  Sterimol/B2: 4.08645  Sterimol/B3: 5.88131
  Sterimol/B4: 7.92641  Sterimol/L: 17.4217 
 
 Surface and Volume Properties
  Accessible surface: 656.678  Positive charged surface: 435.083  Negative charged surface: 221.595  Volume: 393.125
  Hydrophobic surface: 523.881  Hydrophilic surface: 132.797
 
 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.