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PUBCHEM-ZINC00627275

 MMsINC code: MMs02715436
Type: Neutral
Formula: C23H29N3O3
SMILES:   OC(=O)CCC(=O)Nc1ccc(N2CCN(CC2)c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C23H29N3O3/c1-17(2)18-3-7-20(8-4-18)25-13-15-26(16-14-25)21-9-5-19(6-10-21)24-22(27)11-12-23(28)29/h3-10,17H,11-16H2,1-2H3,(H,24,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.64901  SlogP: 3.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176665  Sterimol/B1: 2.0078  Sterimol/B2: 3.14115  Sterimol/B3: 4.73949
  Sterimol/B4: 5.00566  Sterimol/L: 24.5922 
 
 Surface and Volume Properties
  Accessible surface: 715.149  Positive charged surface: 490.965  Negative charged surface: 224.184  Volume: 393.5
  Hydrophobic surface: 506.147  Hydrophilic surface: 209.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02715437
PUBCHEM-ZINC00627275