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CHEMDIV-ZINC04881787

 MMsINC code: MMs00960462
Type: Neutral
Formula: C25H36N4O2
SMILES:   O=C(Nc1cc2c(nc(N3CC(CC(C3)C)C)cc2C)cc1)CCC(=O)NC(CC)C
InChI:   InChI=1/C25H36N4O2/c1-6-19(5)26-24(30)9-10-25(31)27-20-7-8-22-21(13-20)18(4)12-23(28-22)29-14-16(2)11-17(3)15-29/h7-8,12-13,16-17,19H,6,9-11,14-15H2,1-5H3,(H,26,30)(H,27,31)/t16-,17+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -4.83839  SlogP: 4.65892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273815  Sterimol/B1: 2.32323  Sterimol/B2: 4.83853  Sterimol/B3: 5.24084
  Sterimol/B4: 5.84005  Sterimol/L: 23.0091 
 
 Surface and Volume Properties
  Accessible surface: 786.328  Positive charged surface: 566.906  Negative charged surface: 214.026  Volume: 438
  Hydrophobic surface: 606.946  Hydrophilic surface: 179.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.