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CHEMBLOCK-ZINC00720435

 MMsINC code: MMs00508955
Type: Neutral
Formula: C23H32N2O2
SMILES:   O(CC)c1cc2c(cc1OCC)CCNC2c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C23H32N2O2/c1-5-25(6-2)19-11-9-17(10-12-19)23-20-16-22(27-8-4)21(26-7-3)15-18(20)13-14-24-23/h9-12,15-16,23-24H,5-8,13-14H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -4.41416  SlogP: 4.66077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110556  Sterimol/B1: 2.48558  Sterimol/B2: 4.99653  Sterimol/B3: 5.92365
  Sterimol/B4: 7.86507  Sterimol/L: 17.323 
 
 Surface and Volume Properties
  Accessible surface: 678.53  Positive charged surface: 504.368  Negative charged surface: 174.162  Volume: 390.5
  Hydrophobic surface: 544.596  Hydrophilic surface: 133.934
 
 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


MMs00508956
CHEMBLOCK-ZINC00720435