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IBS-ZINC02432626

 MMsINC code: MMs01862394
Type: Neutral
Formula: C21H24N4O4
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C2CCCCC2)C1=O)CC(=O)N
InChI:   InChI=1/C21H24N4O4/c22-15(26)10-14-16-17(19(28)25(18(16)27)11-6-2-1-3-7-11)21(24-14)12-8-4-5-9-13(12)23-20(21)29/h4-5,8-9,11,14,16-17,24H,1-3,6-7,10H2,(H2,22,26)(H,23,29)/t14-,16-,17+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -3.37246  SlogP: 0.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101454  Sterimol/B1: 3.19888  Sterimol/B2: 3.22414  Sterimol/B3: 4.41486
  Sterimol/B4: 10.9293  Sterimol/L: 13.9523 
 
 Surface and Volume Properties
  Accessible surface: 597.951  Positive charged surface: 407.287  Negative charged surface: 190.664  Volume: 355.5
  Hydrophobic surface: 385.103  Hydrophilic surface: 212.848
 
 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: no related molecules available.