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IBS-ZINC02126366

 MMsINC code: MMs01791531
Type: Neutral
Formula: C25H28N4O2
SMILES:   O(C)c1ccc(cc1Cn1nc(cc1C)C)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C25H28N4O2/c1-15-11-16(2)29(28-15)14-18-12-17(5-8-23(18)31-4)24-25-20(9-10-26-24)21-13-19(30-3)6-7-22(21)27-25/h5-8,11-13,24,26-27H,9-10,14H2,1-4H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.34546  SlogP: 4.64371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123843  Sterimol/B1: 2.10262  Sterimol/B2: 2.54209  Sterimol/B3: 6.15717
  Sterimol/B4: 10.8118  Sterimol/L: 17.1172 
 
 Surface and Volume Properties
  Accessible surface: 700.917  Positive charged surface: 517.531  Negative charged surface: 177.691  Volume: 415.125
  Hydrophobic surface: 632.555  Hydrophilic surface: 68.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01791532
IBS-ZINC02126366