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IBS-ZINC05271507

 MMsINC code: MMs01936427
Type: Neutral
Formula: C24H25N5O
SMILES:   OCCN1CCN(CC1)C=1n2ncc(c2N=C(C=1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H25N5O/c30-16-15-27-11-13-28(14-12-27)23-17-22(20-9-5-2-6-10-20)26-24-21(18-25-29(23)24)19-7-3-1-4-8-19/h1-10,17-18,30H,11-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -5.19436  SlogP: 3.0928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362025  Sterimol/B1: 2.50567  Sterimol/B2: 3.00124  Sterimol/B3: 3.6789
  Sterimol/B4: 11.0498  Sterimol/L: 18.4298 
 
 Surface and Volume Properties
  Accessible surface: 692.597  Positive charged surface: 476.506  Negative charged surface: 216.092  Volume: 394.75
  Hydrophobic surface: 612.195  Hydrophilic surface: 80.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01936428
IBS-ZINC05271507