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ENAMINE-ZINC06647731

 MMsINC code: MMs01689588
Type: Neutral
Formula: C21H20N4O4
SMILES:   O1c2c(N(CC1C(=O)N)C(=O)C1=CN(c3nc(ccc3C1=O)C)CC)cccc2
InChI:   InChI=1/C21H20N4O4/c1-3-24-10-14(18(26)13-9-8-12(2)23-20(13)24)21(28)25-11-17(19(22)27)29-16-7-5-4-6-15(16)25/h4-10,17H,3,11H2,1-2H3,(H2,22,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -4.11014  SlogP: 1.57602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126832  Sterimol/B1: 2.0259  Sterimol/B2: 2.93586  Sterimol/B3: 6.22809
  Sterimol/B4: 7.70452  Sterimol/L: 17.1155 
 
 Surface and Volume Properties
  Accessible surface: 630.233  Positive charged surface: 394.805  Negative charged surface: 235.428  Volume: 356.5
  Hydrophobic surface: 438.739  Hydrophilic surface: 191.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.