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ASINEX-ZINC00254763

 MMsINC code: MMs00100348
Type: Neutral
Formula: C19H28N2O3
SMILES:   O(C(=O)C1CCCN(C1)CCC(=O)Nc1cc(C)c(cc1)C)CC
InChI:   InChI=1/C19H28N2O3/c1-4-24-19(23)16-6-5-10-21(13-16)11-9-18(22)20-17-8-7-14(2)15(3)12-17/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -3.35886  SlogP: 2.90714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165358  Sterimol/B1: 2.97961  Sterimol/B2: 3.23893  Sterimol/B3: 3.54188
  Sterimol/B4: 5.62922  Sterimol/L: 21.4817 
 
 Surface and Volume Properties
  Accessible surface: 655.325  Positive charged surface: 476.138  Negative charged surface: 179.187  Volume: 342.625
  Hydrophobic surface: 555.336  Hydrophilic surface: 99.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00100349
ASINEX-ZINC00254763