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IBS-ZINC02403060

 MMsINC code: MMs01852598
Type: Neutral
Formula: C23H25N5O
SMILES:   O(C)c1ccc(N2CCN(CC2C)c2ncnc3c4c([nH]c23)cccc4C)cc1
InChI:   InChI=1/C23H25N5O/c1-15-5-4-6-19-20(15)21-22(26-19)23(25-14-24-21)27-11-12-28(16(2)13-27)17-7-9-18(29-3)10-8-17/h4-10,14,16,26H,11-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.487 g/mol  logS: -5.35389  SlogP: 4.14322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332906  Sterimol/B1: 3.12805  Sterimol/B2: 3.86059  Sterimol/B3: 4.83897
  Sterimol/B4: 6.05852  Sterimol/L: 20.1376 
 
 Surface and Volume Properties
  Accessible surface: 663.76  Positive charged surface: 475.072  Negative charged surface: 182.897  Volume: 383
  Hydrophobic surface: 550.856  Hydrophilic surface: 112.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.