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CHEMDIV-ZINC03588768

 MMsINC code: MMs00911139
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C)c1cc(ccc1OC)C1N(CCC1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:   InChI=1/C21H24N2O4/c1-14(24)15-6-4-7-17(12-15)22-21(25)23-11-5-8-18(23)16-9-10-19(26-2)20(13-16)27-3/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.05551  SlogP: 4.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172853  Sterimol/B1: 3.21492  Sterimol/B2: 4.34662  Sterimol/B3: 5.1042
  Sterimol/B4: 9.20012  Sterimol/L: 14.0161 
 
 Surface and Volume Properties
  Accessible surface: 649.702  Positive charged surface: 469.309  Negative charged surface: 180.393  Volume: 358.75
  Hydrophobic surface: 561.029  Hydrophilic surface: 88.673
 
 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.