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PUBCHEM-ZINC05467072

 MMsINC code: MMs03278038
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(NCC(CCCC)CC)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C25H30N2O/c1-4-6-11-19(5-2)17-26-25(28)22-16-24(20-12-9-10-18(3)15-20)27-23-14-8-7-13-21(22)23/h7-10,12-16,19H,4-6,11,17H2,1-3H3,(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -7.78028  SlogP: 6.15642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362362  Sterimol/B1: 2.35796  Sterimol/B2: 4.84652  Sterimol/B3: 5.40401
  Sterimol/B4: 9.21137  Sterimol/L: 19.2202 
 
 Surface and Volume Properties
  Accessible surface: 712.785  Positive charged surface: 441.588  Negative charged surface: 259.822  Volume: 399.625
  Hydrophobic surface: 618.352  Hydrophilic surface: 94.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.