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ENAMINE-ZINC06648159

 MMsINC code: MMs01689858
Type: Neutral
Formula: C21H23N5O4
SMILES:   O(CC)c1ccccc1C(=O)NCC(=O)NNC(=O)Cc1nc2c(n1C)cccc2
InChI:   InChI=1/C21H23N5O4/c1-3-30-17-11-7-4-8-14(17)21(29)22-13-20(28)25-24-19(27)12-18-23-15-9-5-6-10-16(15)26(18)2/h4-11H,3,12-13H2,1-2H3,(H,22,29)(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -4.34056  SlogP: 1.45107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264397  Sterimol/B1: 1.969  Sterimol/B2: 3.88744  Sterimol/B3: 4.63455
  Sterimol/B4: 8.79929  Sterimol/L: 21.9676 
 
 Surface and Volume Properties
  Accessible surface: 730.181  Positive charged surface: 475.379  Negative charged surface: 254.802  Volume: 383.5
  Hydrophobic surface: 539.893  Hydrophilic surface: 190.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.