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AURORAFEINCHEMIE-ZINC03999914

 MMsINC code: MMs00460293
Type: Neutral
Formula: C21H32N2O3
SMILES:   OC12C(CCCC1)C(N(CC2)C(OC)=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H32N2O3/c1-4-22(5-2)17-11-9-16(10-12-17)19-18-8-6-7-13-21(18,25)14-15-23(19)20(24)26-3/h9-12,18-19,25H,4-8,13-15H2,1-3H3/t18-,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -3.57744  SlogP: 4.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10593  Sterimol/B1: 2.82632  Sterimol/B2: 3.81253  Sterimol/B3: 3.9734
  Sterimol/B4: 9.03159  Sterimol/L: 14.2606 
 
 Surface and Volume Properties
  Accessible surface: 617.982  Positive charged surface: 482.172  Negative charged surface: 135.81  Volume: 370.5
  Hydrophobic surface: 511.245  Hydrophilic surface: 106.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.