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ASINEX-ZINC04967560

 MMsINC code: MMs00416404
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1ccccc1C1(O)CCN(CC1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C21H32N2O3/c1-16-7-3-5-9-18(16)22-20(24)15-23-13-11-21(25,12-14-23)17-8-4-6-10-19(17)26-2/h4,6,8,10,16,18,25H,3,5,7,9,11-15H2,1-2H3,(H,22,24)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -3.50203  SlogP: 2.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589778  Sterimol/B1: 2.2515  Sterimol/B2: 2.51313  Sterimol/B3: 5.27224
  Sterimol/B4: 7.11326  Sterimol/L: 18.4389 
 
 Surface and Volume Properties
  Accessible surface: 646.288  Positive charged surface: 502.882  Negative charged surface: 143.406  Volume: 372.75
  Hydrophobic surface: 570.643  Hydrophilic surface: 75.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00416405
ASINEX-ZINC04967560