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CHEMDIV-ZINC05182679

 MMsINC code: MMs00994240
Type: Neutral
Formula: C23H27N3O4
SMILES:   o1c2c(c(C(=O)Nc3ccc(OC)cc3)c1C)c(CN1CCN(CC1)C)c(O)cc2
InChI:   InChI=1/C23H27N3O4/c1-15-21(23(28)24-16-4-6-17(29-3)7-5-16)22-18(19(27)8-9-20(22)30-15)14-26-12-10-25(2)11-13-26/h4-9,27H,10-14H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.7202  SlogP: 3.72152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16417  Sterimol/B1: 2.2069  Sterimol/B2: 2.34414  Sterimol/B3: 6.60129
  Sterimol/B4: 11.3812  Sterimol/L: 16.4502 
 
 Surface and Volume Properties
  Accessible surface: 669.638  Positive charged surface: 499.679  Negative charged surface: 165.79  Volume: 394.375
  Hydrophobic surface: 579.245  Hydrophilic surface: 90.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00994241
CHEMDIV-ZINC05182679