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IBS-ZINC03985117

 MMsINC code: MMs01873268
Type: Neutral
Formula: C23H22N4O4
SMILES:   O(C)c1ccc(N2C(=O)C(C3N(CCc4c3[nH]c3c4cccc3)C)C(=O)NC2=O)cc1
InChI:   InChI=1/C23H22N4O4/c1-26-12-11-16-15-5-3-4-6-17(15)24-19(16)20(26)18-21(28)25-23(30)27(22(18)29)13-7-9-14(31-2)10-8-13/h3-10,18,20,24H,11-12H2,1-2H3,(H,25,28,30)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.345  SlogP: 2.70017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842882  Sterimol/B1: 2.0062  Sterimol/B2: 2.99807  Sterimol/B3: 5.23344
  Sterimol/B4: 10.3629  Sterimol/L: 16.4794 
 
 Surface and Volume Properties
  Accessible surface: 619.832  Positive charged surface: 404.072  Negative charged surface: 210.074  Volume: 379.875
  Hydrophobic surface: 490.72  Hydrophilic surface: 129.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01873269
IBS-ZINC03985117