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CHEMDIV-ZINC05044075

 MMsINC code: MMs00982909
Type: Neutral
Formula: C23H27N3O4
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCc2occc2)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H27N3O4/c1-16-21(25-23(30-16)17-7-9-19(28-2)10-8-17)15-26-11-3-5-18(14-26)22(27)24-13-20-6-4-12-29-20/h4,6-10,12,18H,3,5,11,13-15H2,1-2H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -5.27411  SlogP: 4.31282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391536  Sterimol/B1: 2.34097  Sterimol/B2: 3.26727  Sterimol/B3: 4.58024
  Sterimol/B4: 8.80634  Sterimol/L: 22.5142 
 
 Surface and Volume Properties
  Accessible surface: 742.243  Positive charged surface: 497.931  Negative charged surface: 244.312  Volume: 400.75
  Hydrophobic surface: 647.43  Hydrophilic surface: 94.813
 
 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


MMs00982910
CHEMDIV-ZINC05044075