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IBS-ZINC02161046

 MMsINC code: MMs01797663
Type: Neutral
Formula: C20H27N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(CC)C)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C20H27N3O4/c1-5-12(3)16(20(26)27)22-18(24)17(13(4)6-2)23-11-21-15-10-8-7-9-14(15)19(23)25/h7-13,16-17H,5-6H2,1-4H3,(H,22,24)(H,26,27)/t12-,13+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -4.64209  SlogP: 2.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139698  Sterimol/B1: 2.26392  Sterimol/B2: 2.56975  Sterimol/B3: 6.46832
  Sterimol/B4: 7.56022  Sterimol/L: 16.1685 
 
 Surface and Volume Properties
  Accessible surface: 607.386  Positive charged surface: 378.03  Negative charged surface: 229.357  Volume: 362.625
  Hydrophobic surface: 406.259  Hydrophilic surface: 201.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01797664
IBS-ZINC02161046