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PUBCHEM-ZINC06547352

MMsINC code: MMs03790550

Type: Neutral
Formula: C25H31N3O2
SMILES:   O1CCN(CC1)CCNC(=O)CC(c1cc(ccc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H31N3O2/c1-19-6-5-7-20(16-19)22(23-18-27(2)24-9-4-3-8-21(23)24)17-25(29)26-10-11-28-12-14-30-15-13-28/h3-9,16,18,22H,10-15,17H2,1-2H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -3.96406  SlogP: 3.81632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122055  Sterimol/B1: 2.31672  Sterimol/B2: 4.04299  Sterimol/B3: 5.99875
  Sterimol/B4: 9.29883  Sterimol/L: 18.873 
 
 Surface and Volume Properties
  Accessible surface: 744.46  Positive charged surface: 549.318  Negative charged surface: 190.788  Volume: 420.375
  Hydrophobic surface: 684.792  Hydrophilic surface: 59.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03790551
PUBCHEM-ZINC06547352