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PUBCHEM-ZINC03737512

 MMsINC code: MMs03064688
Type: Ionized
Formula: C25H24FN2O+
SMILES:   Fc1cc(cc(c1)C)C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H23FN2O/c1-16-11-18(13-19(26)12-16)24-25-21(9-10-27-24)22-14-20(7-8-23(22)28-25)29-15-17-5-3-2-4-6-17/h2-8,11-14,24,27-28H,9-10,15H2,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.478 g/mol  logS: -6.08276  SlogP: 4.76519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515895  Sterimol/B1: 2.82689  Sterimol/B2: 2.91645  Sterimol/B3: 5.40236
  Sterimol/B4: 7.16669  Sterimol/L: 21.2078 
 
 Surface and Volume Properties
  Accessible surface: 694.316  Positive charged surface: 435.568  Negative charged surface: 253.542  Volume: 386.375
  Hydrophobic surface: 632.398  Hydrophilic surface: 61.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs03064687
PUBCHEM-ZINC03737512