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CHEMDIV-ZINC02432793

 MMsINC code: MMs00875488
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1cc(ccc1O)C1N(CCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C21H21N3O4/c1-3-10-24-20(12-8-9-15(26)16(11-12)28-2)17-18(22-23-19(17)21(24)27)13-6-4-5-7-14(13)25/h4-9,11,20,25-26H,3,10H2,1-2H3,(H,22,23)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=136.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.15492  SlogP: 3.5472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145428  Sterimol/B1: 3.0374  Sterimol/B2: 5.00756  Sterimol/B3: 6.14469
  Sterimol/B4: 6.26697  Sterimol/L: 15.0443 
 
 Surface and Volume Properties
  Accessible surface: 589.332  Positive charged surface: 393.08  Negative charged surface: 196.252  Volume: 351.625
  Hydrophobic surface: 363.302  Hydrophilic surface: 226.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.