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PUBCHEM-ZINC04420618

 MMsINC code: MMs03120611
Type: Neutral
Formula: C25H28FN3O
SMILES:   Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN1CCCC1)-c1cc(ccc1)C
InChI:   InChI=1/C25H28FN3O/c1-18-6-5-7-22(16-18)29-19(2)23(17-24(29)20-8-10-21(26)11-9-20)25(30)27-12-15-28-13-3-4-14-28/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.517 g/mol  logS: -5.61984  SlogP: 4.72584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038496  Sterimol/B1: 2.13694  Sterimol/B2: 2.21215  Sterimol/B3: 5.54528
  Sterimol/B4: 9.63937  Sterimol/L: 19.3184 
 
 Surface and Volume Properties
  Accessible surface: 713.701  Positive charged surface: 467.025  Negative charged surface: 246.675  Volume: 407.875
  Hydrophobic surface: 666.191  Hydrophilic surface: 47.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03120612
PUBCHEM-ZINC04420618