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AURORAFEINCHEMIE-ZINC05244255

 MMsINC code: MMs00473074
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)NC1CCCC1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C21H31N3O2/c1-3-14(2)19(21(26)23-17-10-6-7-11-17)24-20(25)18-12-15-8-4-5-9-16(15)13-22-18/h4-5,8-9,14,17-19,22H,3,6-7,10-13H2,1-2H3,(H,23,26)(H,24,25)/t14-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -3.85628  SlogP: 2.55697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678875  Sterimol/B1: 2.03528  Sterimol/B2: 2.48893  Sterimol/B3: 5.77665
  Sterimol/B4: 8.9038  Sterimol/L: 18.1232 
 
 Surface and Volume Properties
  Accessible surface: 663.397  Positive charged surface: 460.378  Negative charged surface: 203.019  Volume: 370.375
  Hydrophobic surface: 554.925  Hydrophilic surface: 108.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.