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ASINEX-ZINC04882803

 MMsINC code: MMs00393170
Type: Neutral
Formula: C23H28FN3O
SMILES:   Fc1ccc(cc1)CN1C2CC(NC(=O)Nc3c(cccc3C)C)CC1CC2
InChI:   InChI=1/C23H28FN3O/c1-15-4-3-5-16(2)22(15)26-23(28)25-19-12-20-10-11-21(13-19)27(20)14-17-6-8-18(24)9-7-17/h3-9,19-21H,10-14H2,1-2H3,(H2,25,26,28)/t19-,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.495 g/mol  logS: -4.81466  SlogP: 5.02604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679052  Sterimol/B1: 2.14217  Sterimol/B2: 2.99712  Sterimol/B3: 5.15516
  Sterimol/B4: 7.15968  Sterimol/L: 19.1852 
 
 Surface and Volume Properties
  Accessible surface: 637.272  Positive charged surface: 395.075  Negative charged surface: 242.197  Volume: 373.5
  Hydrophobic surface: 607.883  Hydrophilic surface: 29.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00393171
ASINEX-ZINC04882803