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COMGENEX-ZINC00961452

 MMsINC code: MMs01128026
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(CC(C)C)C(Nc2ccc(cc2)C(=O)NCc2cccnc2)c2c1cccc2
InChI:   InChI=1/C25H26N4O2/c1-17(2)16-29-23(21-7-3-4-8-22(21)25(29)31)28-20-11-9-19(10-12-20)24(30)27-15-18-6-5-13-26-14-18/h3-14,17,23,28H,15-16H2,1-2H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.40559  SlogP: 4.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115994  Sterimol/B1: 2.19116  Sterimol/B2: 4.03312  Sterimol/B3: 5.63163
  Sterimol/B4: 9.28186  Sterimol/L: 18.4843 
 
 Surface and Volume Properties
  Accessible surface: 714.962  Positive charged surface: 455.359  Negative charged surface: 259.604  Volume: 411.375
  Hydrophobic surface: 570.171  Hydrophilic surface: 144.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.