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IBS-ZINC02113420

 MMsINC code: MMs01788136
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C(C(=O)NC(C)C)C)C1=O)
C
InChI:   InChI=1/C21H26N4O4/c1-11(2)22-18(26)12(3)25-19(27)21(4)17-14(8-9-24(21)20(25)28)15-10-13(29-5)6-7-16(15)23-17/h6-7,10-12,23H,8-9H2,1-5H3,(H,22,26)/t12-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.85488  SlogP: 2.43657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11513  Sterimol/B1: 2.43027  Sterimol/B2: 3.49188  Sterimol/B3: 5.46133
  Sterimol/B4: 8.68551  Sterimol/L: 17.7619 
 
 Surface and Volume Properties
  Accessible surface: 658.094  Positive charged surface: 451.659  Negative charged surface: 200.472  Volume: 377.75
  Hydrophobic surface: 483.423  Hydrophilic surface: 174.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.