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CHEMDIV-ZINC06874261

 MMsINC code: MMs01050425
Type: Neutral
Formula: C26H33N3O2
SMILES:   O=C1N(Cc2c1cccc2)C(CC(C)C)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C26H33N3O2/c1-19(2)16-24(29-18-21-10-6-7-11-23(21)26(29)31)25(30)27-22-12-14-28(15-13-22)17-20-8-4-3-5-9-20/h3-11,19,22,24H,12-18H2,1-2H3,(H,27,30)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.49758  SlogP: 4.3707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826088  Sterimol/B1: 2.24613  Sterimol/B2: 4.05331  Sterimol/B3: 4.22245
  Sterimol/B4: 9.70707  Sterimol/L: 18.6714 
 
 Surface and Volume Properties
  Accessible surface: 743.226  Positive charged surface: 499.796  Negative charged surface: 243.43  Volume: 434.375
  Hydrophobic surface: 647.971  Hydrophilic surface: 95.255
 
 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


MMs01050426
CHEMDIV-ZINC06874261