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NCID-ZINC01710543

 MMsINC code: MMs02337755
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C(=O)C(c1ccccc1)c1ccccc1)CCNC(CC)C
InChI:   InChI=1/C20H25NO2/c1-3-16(2)21-14-15-23-20(22)19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21H,3,14-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.09367  SlogP: 3.7498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147134  Sterimol/B1: 2.59186  Sterimol/B2: 4.85049  Sterimol/B3: 5.52439
  Sterimol/B4: 6.05702  Sterimol/L: 16.2133 
 
 Surface and Volume Properties
  Accessible surface: 610.517  Positive charged surface: 404.633  Negative charged surface: 205.884  Volume: 333.5
  Hydrophobic surface: 536.225  Hydrophilic surface: 74.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs02337756
NCID-ZINC01710543