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PUBCHEM-ZINC05138467

 MMsINC code: MMs03210467
Type: Neutral
Formula: C25H35N3O2
SMILES:   OC1CCC(NC(=O)C2CC3C(N(C2)C)Cc2c4c3cccc4n(c2)C(C)C)CC1
InChI:   InChI=1/C25H35N3O2/c1-15(2)28-14-16-12-23-21(20-5-4-6-22(28)24(16)20)11-17(13-27(23)3)25(30)26-18-7-9-19(29)10-8-18/h4-6,14-15,17-19,21,23,29H,7-13H2,1-3H3,(H,26,30)/t17-,18-,19+,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.574 g/mol  logS: -3.2476  SlogP: 3.69737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435114  Sterimol/B1: 2.75545  Sterimol/B2: 4.84334  Sterimol/B3: 5.11744
  Sterimol/B4: 5.96792  Sterimol/L: 19.7764 
 
 Surface and Volume Properties
  Accessible surface: 695.927  Positive charged surface: 512.461  Negative charged surface: 178.692  Volume: 417.5
  Hydrophobic surface: 570.375  Hydrophilic surface: 125.552
 
 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


MMs03210468
PUBCHEM-ZINC05138467