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AURORAFEINCHEMIE-ZINC06778567

 MMsINC code: MMs00481175
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)NC1CCCCCC1
InChI:   InChI=1/C21H32N2O3/c1-4-26-18-13-11-16(12-14-18)20(24)23-19(15(2)3)21(25)22-17-9-7-5-6-8-10-17/h11-15,17,19H,4-10H2,1-3H3,(H,22,25)(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -4.79828  SlogP: 3.6787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523688  Sterimol/B1: 2.56897  Sterimol/B2: 3.739  Sterimol/B3: 4.03131
  Sterimol/B4: 8.64529  Sterimol/L: 19.6083 
 
 Surface and Volume Properties
  Accessible surface: 670.368  Positive charged surface: 468.965  Negative charged surface: 201.402  Volume: 373.375
  Hydrophobic surface: 552.628  Hydrophilic surface: 117.74
 
 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.