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BACHEM-ZINC04899678

 MMsINC code: MMs00485189
Type: Neutral
Formula: C26H25N3O2
SMILES:   OC(=O)C(N)Cc1ncn(c1)C(c1ccc(cc1)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H25N3O2/c1-19-12-14-22(15-13-19)26(20-8-4-2-5-9-20,21-10-6-3-7-11-21)29-17-23(28-18-29)16-24(27)25(30)31/h2-15,17-18,24H,16,27H2,1H3,(H,30,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -5.53588  SlogP: 4.29759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294219  Sterimol/B1: 2.16497  Sterimol/B2: 4.77311  Sterimol/B3: 6.58933
  Sterimol/B4: 9.4806  Sterimol/L: 16.3406 
 
 Surface and Volume Properties
  Accessible surface: 688.39  Positive charged surface: 423.95  Negative charged surface: 264.44  Volume: 406.25
  Hydrophobic surface: 530.108  Hydrophilic surface: 158.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs00485190
BACHEM-ZINC04899678