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ACDBLOCKS-ZINC02533996

 MMsINC code: MMs00000584
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N1CCCNCC1)c1ccccc1
InChI:   InChI=1/C21H28N2O3/c1-24-18-14-17(15-19(25-2)21(18)26-3)20(16-8-5-4-6-9-16)23-12-7-10-22-11-13-23/h4-6,8-9,14-15,20,22H,7,10-13H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.29292  SlogP: 3.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325091  Sterimol/B1: 2.27202  Sterimol/B2: 4.46838  Sterimol/B3: 7.27875
  Sterimol/B4: 7.49994  Sterimol/L: 13.9807 
 
 Surface and Volume Properties
  Accessible surface: 615.538  Positive charged surface: 512.537  Negative charged surface: 103.001  Volume: 365
  Hydrophobic surface: 567.78  Hydrophilic surface: 47.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00000585
ACDBLOCKS-ZINC02533996