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IBS-ZINC02258103

 MMsINC code: MMs01816937
Type: Neutral
Formula: C23H23N5O3
SMILES:   O1c2cc(ccc2OC1)Cn1c2nc3c(nc2c(C(=O)NC(CC)C)c1N)cccc3
InChI:   InChI=1/C23H23N5O3/c1-3-13(2)25-23(29)19-20-22(27-16-7-5-4-6-15(16)26-20)28(21(19)24)11-14-8-9-17-18(10-14)31-12-30-17/h4-10,13H,3,11-12,24H2,1-2H3,(H,25,29)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -5.30387  SlogP: 3.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154966  Sterimol/B1: 3.20628  Sterimol/B2: 4.02664  Sterimol/B3: 5.19645
  Sterimol/B4: 11.0795  Sterimol/L: 15.7659 
 
 Surface and Volume Properties
  Accessible surface: 690.947  Positive charged surface: 446.786  Negative charged surface: 244.161  Volume: 392.375
  Hydrophobic surface: 485.961  Hydrophilic surface: 204.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.