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NCID-ZINC05850647

 MMsINC code: MMs02507794
Type: Neutral
Formula: C25H32FN3O
SMILES:   Fc1ccc(-n2ncc3CC4(C5C(C6CCC(O)C6(CC5)C)CCC4Nc23)C)cc1
InChI:   InChI=1/C25H32FN3O/c1-24-12-11-20-18(19(24)8-10-22(24)30)7-9-21-25(20,2)13-15-14-27-29(23(15)28-21)17-5-3-16(26)4-6-17/h3-6,14,18-22,28,30H,7-13H2,1-2H3/t18-,19+,20+,21-,22-,24-,25+/m0/s1

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Potential Energy
Epot(MMFF94)=208.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.549 g/mol  logS: -4.99205  SlogP: 4.95147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254435  Sterimol/B1: 2.37834  Sterimol/B2: 3.69309  Sterimol/B3: 6.60818
  Sterimol/B4: 7.58138  Sterimol/L: 14.6386 
 
 Surface and Volume Properties
  Accessible surface: 606.564  Positive charged surface: 404.427  Negative charged surface: 202.137  Volume: 394
  Hydrophobic surface: 516.985  Hydrophilic surface: 89.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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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Ions/Tautomers related molecules: no related molecules available.