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AURORAFEINCHEMIE-ZINC04083587

 MMsINC code: MMs00467502
Type: Neutral
Formula: C23H34N4O3
SMILES:   O=C(N1CCC(CC1)C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1)C)C1NCCC1
InChI:   InChI=1/C23H34N4O3/c1-15(2)20(22(29)25-18-8-6-16(3)7-9-18)26-21(28)17-10-13-27(14-11-17)23(30)19-5-4-12-24-19/h6-9,15,17,19-20,24H,4-5,10-14H2,1-3H3,(H,25,29)(H,26,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -3.65897  SlogP: 2.06492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628032  Sterimol/B1: 2.50114  Sterimol/B2: 4.29717  Sterimol/B3: 4.58365
  Sterimol/B4: 7.98738  Sterimol/L: 21.4595 
 
 Surface and Volume Properties
  Accessible surface: 729.937  Positive charged surface: 518.545  Negative charged surface: 211.392  Volume: 414.625
  Hydrophobic surface: 582.601  Hydrophilic surface: 147.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00467503
AURORAFEINCHEMIE-ZINC04083587