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PHARMEK-ZINC01872649

 MMsINC code: MMs02623590
Type: Neutral
Formula: C21H26N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCO)=CC=3)C(N)CCc2cc1OC
InChI:   InChI=1/C21H26N2O5/c1-26-18-10-12-4-6-15(22)14-11-17(25)16(23-8-9-24)7-5-13(14)19(12)21(28-3)20(18)27-2/h5,7,10-11,15,24H,4,6,8-9,22H2,1-3H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -3.23336  SlogP: 1.34417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101676  Sterimol/B1: 2.50596  Sterimol/B2: 5.36232  Sterimol/B3: 5.53862
  Sterimol/B4: 6.19763  Sterimol/L: 18.0791 
 
 Surface and Volume Properties
  Accessible surface: 629.906  Positive charged surface: 516.548  Negative charged surface: 113.358  Volume: 364.75
  Hydrophobic surface: 477.769  Hydrophilic surface: 152.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.