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PUBCHEM-ZINC05849522

 MMsINC code: MMs03415917
Type: Neutral
Formula: C24H25N3O3
SMILES:   O1c2c(ccc(N(C)C)c2)C(c2c1cc(N(C)C)cc2)c1ccc(N)cc1C(O)=O
InChI:   InChI=1/C24H25N3O3/c1-26(2)15-6-9-18-21(12-15)30-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(25)11-20(17)24(28)29/h5-13,23H,25H2,1-4H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.92432  SlogP: 4.3849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169637  Sterimol/B1: 4.10289  Sterimol/B2: 4.23062  Sterimol/B3: 5.42286
  Sterimol/B4: 9.16845  Sterimol/L: 16.452 
 
 Surface and Volume Properties
  Accessible surface: 673.354  Positive charged surface: 503.267  Negative charged surface: 170.088  Volume: 389.75
  Hydrophobic surface: 538.354  Hydrophilic surface: 135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs03415918
PUBCHEM-ZINC05849522