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ENAMINE-ZINC06314142

 MMsINC code: MMs01661138
Type: Neutral
Formula: C21H21N5O4
SMILES:   O(C)c1cc2c(N=C(NC2=O)CN(CC=2NC(=O)c3c(N=2)cccc3)C)cc1OC
InChI:   InChI=1/C21H21N5O4/c1-26(10-18-22-14-7-5-4-6-12(14)20(27)24-18)11-19-23-15-9-17(30-3)16(29-2)8-13(15)21(28)25-19/h4-9H,10-11H2,1-3H3,(H,22,24,27)(H,23,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.43 g/mol  logS: -4.79101  SlogP: 1.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223623  Sterimol/B1: 2.28423  Sterimol/B2: 4.0626  Sterimol/B3: 4.14235
  Sterimol/B4: 7.58979  Sterimol/L: 18.4511 
 
 Surface and Volume Properties
  Accessible surface: 658.676  Positive charged surface: 475.364  Negative charged surface: 183.312  Volume: 371.625
  Hydrophobic surface: 479.842  Hydrophilic surface: 178.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs01661139
ENAMINE-ZINC06314142