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IBS-ZINC04955426

 MMsINC code: MMs01909203
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C(N\C(=C\c1c2c(n(c1)C)cccc2)\C(=O)N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C25H28N4O2/c1-18-8-10-19(11-9-18)24(30)26-22(25(31)29-14-12-27(2)13-15-29)16-20-17-28(3)23-7-5-4-6-21(20)23/h4-11,16-17H,12-15H2,1-3H3,(H,26,30)/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -4.64142  SlogP: 3.39082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137606  Sterimol/B1: 2.26222  Sterimol/B2: 3.35141  Sterimol/B3: 5.49453
  Sterimol/B4: 14.0714  Sterimol/L: 15.8449 
 
 Surface and Volume Properties
  Accessible surface: 717.254  Positive charged surface: 490.992  Negative charged surface: 220.385  Volume: 419.75
  Hydrophobic surface: 657.181  Hydrophilic surface: 60.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01909204
IBS-ZINC04955426