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CHEMBLOCK-ZINC04498966

 MMsINC code: MMs00554601
Type: Neutral
Formula: C25H32N2O3
SMILES:   O1c2cc(N3CCOCC3)c3c(c2OC2CCCCC12N1CCCCC1)cccc3
InChI:   InChI=1/C25H32N2O3/c1-6-12-27(13-7-1)25-11-5-4-10-23(25)29-24-20-9-3-2-8-19(20)21(18-22(24)30-25)26-14-16-28-17-15-26/h2-3,8-9,18,23H,1,4-7,10-17H2/t23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -5.39517  SlogP: 4.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22815  Sterimol/B1: 2.98618  Sterimol/B2: 3.8283  Sterimol/B3: 5.97215
  Sterimol/B4: 8.46915  Sterimol/L: 15.0265 
 
 Surface and Volume Properties
  Accessible surface: 641.613  Positive charged surface: 495.682  Negative charged surface: 139.554  Volume: 401.75
  Hydrophobic surface: 612.517  Hydrophilic surface: 29.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.