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AURORAFEINCHEMIE-ZINC03999792

 MMsINC code: MMs00460236
Type: Neutral
Formula: C25H33FN2O3
SMILES:   Fc1ccccc1N1CCN(CC1)CC1C2C(OC1=O)CC1(C(C2)C2(OC2)CCC1)C
InChI:   InChI=1/C25H33FN2O3/c1-24-7-4-8-25(16-30-25)22(24)13-17-18(23(29)31-21(17)14-24)15-27-9-11-28(12-10-27)20-6-3-2-5-19(20)26/h2-3,5-6,17-18,21-22H,4,7-16H2,1H3/t17-,18-,21-,22+,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.548 g/mol  logS: -4.62316  SlogP: 3.4747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0775308  Sterimol/B1: 2.05306  Sterimol/B2: 4.67941  Sterimol/B3: 5.29244
  Sterimol/B4: 5.89218  Sterimol/L: 18.8351 
 
 Surface and Volume Properties
  Accessible surface: 663.553  Positive charged surface: 443.312  Negative charged surface: 220.241  Volume: 411.625
  Hydrophobic surface: 580.441  Hydrophilic surface: 83.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00460237
AURORAFEINCHEMIE-ZINC03999792