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CHEMDIV-ZINC04676812

 MMsINC code: MMs00941610
Type: Neutral
Formula: C25H28N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C25H28N2O4/c1-15-6-5-9-20(16(15)2)26-24(28)23-18-7-3-4-8-19(18)25(29)27(23)13-17-10-11-21-22(12-17)31-14-30-21/h3-4,7-8,10-12,15-16,20,23H,5-6,9,13-14H2,1-2H3,(H,26,28)/t15-,16+,20+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.63112  SlogP: 4.4152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808159  Sterimol/B1: 2.38726  Sterimol/B2: 3.17369  Sterimol/B3: 4.81895
  Sterimol/B4: 10.3635  Sterimol/L: 17.787 
 
 Surface and Volume Properties
  Accessible surface: 680.9  Positive charged surface: 445.614  Negative charged surface: 235.286  Volume: 409.75
  Hydrophobic surface: 531.319  Hydrophilic surface: 149.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.