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IBS-ZINC02426279

 MMsINC code: MMs01860224
Type: Neutral
Formula: C25H23N5O3
SMILES:   O1CCOc2c1cc(-n1c3N=C(N(C(CC)C)C(=O)c3c3nc4c(nc13)cccc4)C)cc2
InChI:   InChI=1/C25H23N5O3/c1-4-14(2)29-15(3)26-23-21(25(29)31)22-24(28-18-8-6-5-7-17(18)27-22)30(23)16-9-10-19-20(13-16)33-12-11-32-19/h5-10,13-14H,4,11-12H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.491 g/mol  logS: -6.49526  SlogP: 4.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868872  Sterimol/B1: 2.2791  Sterimol/B2: 4.25693  Sterimol/B3: 6.08999
  Sterimol/B4: 10.1065  Sterimol/L: 16.5828 
 
 Surface and Volume Properties
  Accessible surface: 709.846  Positive charged surface: 467.242  Negative charged surface: 242.604  Volume: 411.5
  Hydrophobic surface: 584.629  Hydrophilic surface: 125.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.