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PUBCHEM-ZINC05114674

 MMsINC code: MMs03202914
Type: Neutral
Formula: C25H32N2O2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCC(CCCC)CC)ccc2NC(C)C
InChI:   InChI=1/C25H32N2O2/c1-5-7-10-17(6-2)15-26-20-13-14-21(27-16(3)4)23-22(20)24(28)18-11-8-9-12-19(18)25(23)29/h8-9,11-14,16-17,26-27H,5-7,10,15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -6.92397  SlogP: 5.9106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538412  Sterimol/B1: 2.44839  Sterimol/B2: 5.81345  Sterimol/B3: 5.83725
  Sterimol/B4: 8.07774  Sterimol/L: 18.7203 
 
 Surface and Volume Properties
  Accessible surface: 708.216  Positive charged surface: 480.719  Negative charged surface: 227.497  Volume: 407.625
  Hydrophobic surface: 563.395  Hydrophilic surface: 144.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.