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CHEMDIV-ZINC03056222

 MMsINC code: MMs00908852
Type: Neutral
Formula: C25H29N3O
SMILES:   O=C(N1CC(CC(C1)C)C)c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C25H29N3O/c1-16-11-17(2)15-28(14-16)25(29)22-13-24(27-23-8-6-5-7-21(22)23)26-20-10-9-18(3)19(4)12-20/h5-10,12-13,16-17H,11,14-15H2,1-4H3,(H,26,27)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.527 g/mol  logS: -6.05067  SlogP: 5.71334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690224  Sterimol/B1: 3.70162  Sterimol/B2: 4.55943  Sterimol/B3: 4.93544
  Sterimol/B4: 7.14571  Sterimol/L: 17.4681 
 
 Surface and Volume Properties
  Accessible surface: 676.395  Positive charged surface: 440.689  Negative charged surface: 230.768  Volume: 399.625
  Hydrophobic surface: 580.845  Hydrophilic surface: 95.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.