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ENAMINE-ZINC06506770

 MMsINC code: MMs01664160
Type: Neutral
Formula: C21H17N5O4
SMILES:   O=C1N(CCC(=O)NNC(=O)c2[nH]nc(c2)-c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C21H17N5O4/c27-18(10-11-26-20(29)14-8-4-5-9-15(14)21(26)30)24-25-19(28)17-12-16(22-23-17)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,23)(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.398 g/mol  logS: -5.02575  SlogP: 1.524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186441  Sterimol/B1: 3.55102  Sterimol/B2: 3.99743  Sterimol/B3: 3.99773
  Sterimol/B4: 4.17574  Sterimol/L: 24.0995 
 
 Surface and Volume Properties
  Accessible surface: 693.466  Positive charged surface: 368.284  Negative charged surface: 325.182  Volume: 361.75
  Hydrophobic surface: 447.23  Hydrophilic surface: 246.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.