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NCID-ZINC01624567

 MMsINC code: MMs02271566
Type: Neutral
Formula: C19H28N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)CN1CCCC1C(O)=O
InChI:   InChI=1/C19H28N2O4/c1-19(2,3)25-18(24)20-15(12-14-8-5-4-6-9-14)13-21-11-7-10-16(21)17(22)23/h4-6,8-9,15-16H,7,10-13H2,1-3H3,(H,20,24)(H,22,23)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.443 g/mol  logS: -3.09704  SlogP: 2.67137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171349  Sterimol/B1: 2.14261  Sterimol/B2: 2.29944  Sterimol/B3: 5.07967
  Sterimol/B4: 10.4264  Sterimol/L: 14.2407 
 
 Surface and Volume Properties
  Accessible surface: 615.277  Positive charged surface: 414.591  Negative charged surface: 200.686  Volume: 349.125
  Hydrophobic surface: 467.55  Hydrophilic surface: 147.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.