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IBS-ZINC05345540

 MMsINC code: MMs01941301
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1[nH]c2c(cc(OC)cc2)c1C
InChI:   InChI=1/C23H25N3O4/c1-15-18-12-17(28-2)4-5-19(18)24-22(15)23(27)26-9-7-25(8-10-26)13-16-3-6-20-21(11-16)30-14-29-20/h3-6,11-12,24H,7-10,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -3.84842  SlogP: 3.43802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897049  Sterimol/B1: 2.14207  Sterimol/B2: 4.75475  Sterimol/B3: 6.5518
  Sterimol/B4: 6.65234  Sterimol/L: 18.9477 
 
 Surface and Volume Properties
  Accessible surface: 682.362  Positive charged surface: 483.762  Negative charged surface: 194  Volume: 387
  Hydrophobic surface: 552.27  Hydrophilic surface: 130.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01941302
IBS-ZINC05345540