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ENAMINE-ZINC03355273

 MMsINC code: MMs01392334
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H26N2O3/c1-4-26-18-13-9-8-12-17(18)20(24)23-19(15(2)3)21(25)22-14-16-10-6-5-7-11-16/h5-13,15,19H,4,14H2,1-3H3,(H,22,25)(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.57982  SlogP: 3.4225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105656  Sterimol/B1: 1.99724  Sterimol/B2: 4.13449  Sterimol/B3: 5.06508
  Sterimol/B4: 8.70772  Sterimol/L: 17.7501 
 
 Surface and Volume Properties
  Accessible surface: 668.141  Positive charged surface: 429.584  Negative charged surface: 238.557  Volume: 359.5
  Hydrophobic surface: 550.567  Hydrophilic surface: 117.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.