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CHEMDIV-ZINC06806745

 MMsINC code: MMs01034196
Type: Neutral
Formula: C23H31FN2O2
SMILES:   Fc1ccccc1Cn1c(C)c(CNC2CCCC(C)C2C)c(C(O)=O)c1C
InChI:   InChI=1/C23H31FN2O2/c1-14-8-7-11-21(15(14)2)25-12-19-16(3)26(17(4)22(19)23(27)28)13-18-9-5-6-10-20(18)24/h5-6,9-10,14-15,21,25H,7-8,11-13H2,1-4H3,(H,27,28)/t14-,15+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.511 g/mol  logS: -4.3098  SlogP: 5.43764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600744  Sterimol/B1: 2.96239  Sterimol/B2: 2.96423  Sterimol/B3: 4.74163
  Sterimol/B4: 7.24902  Sterimol/L: 18.2603 
 
 Surface and Volume Properties
  Accessible surface: 650.769  Positive charged surface: 428.822  Negative charged surface: 221.947  Volume: 393
  Hydrophobic surface: 508.923  Hydrophilic surface: 141.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.