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AURORAFEINCHEMIE-ZINC01242815

 MMsINC code: MMs00448111
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(CC)c1ccc(NC(=O)C(NC(=O)C2CCNCC2)Cc2ccccc2)cc1
InChI:   InChI=1/C23H29N3O3/c1-2-29-20-10-8-19(9-11-20)25-23(28)21(16-17-6-4-3-5-7-17)26-22(27)18-12-14-24-15-13-18/h3-11,18,21,24H,2,12-16H2,1H3,(H,25,28)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.0423  SlogP: 2.75087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377497  Sterimol/B1: 3.55243  Sterimol/B2: 3.98291  Sterimol/B3: 4.2518
  Sterimol/B4: 7.27181  Sterimol/L: 20.1425 
 
 Surface and Volume Properties
  Accessible surface: 685.916  Positive charged surface: 478.992  Negative charged surface: 206.924  Volume: 393
  Hydrophobic surface: 574.927  Hydrophilic surface: 110.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00448112
AURORAFEINCHEMIE-ZINC01242815