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ENAMINE-ZINC02633671

 MMsINC code: MMs01264057
Type: Neutral
Formula: C21H20N4O4
SMILES:   O(C)c1cc(NC(=O)CN2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)ccc1
InChI:   InChI=1/C21H20N4O4/c1-29-15-6-4-5-14(10-15)23-19(26)12-25-20(27)18(24-21(25)28)9-13-11-22-17-8-3-2-7-16(13)17/h2-8,10-11,18,22H,9,12H2,1H3,(H,23,26)(H,24,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -4.20057  SlogP: 2.27807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628739  Sterimol/B1: 2.91218  Sterimol/B2: 3.6841  Sterimol/B3: 5.70642
  Sterimol/B4: 6.0096  Sterimol/L: 20.0619 
 
 Surface and Volume Properties
  Accessible surface: 652.582  Positive charged surface: 413.367  Negative charged surface: 236.036  Volume: 359.75
  Hydrophobic surface: 464.972  Hydrophilic surface: 187.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.