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CHEMDIV-ZINC07000414

 MMsINC code: MMs01069289
Type: Neutral
Formula: C24H27ClN4O
SMILES:   Clc1cc(-n2ncc(C(=O)Nc3ccc(cc3)CC)c2C2CCNCC2)ccc1C
InChI:   InChI=1/C24H27ClN4O/c1-3-17-5-7-19(8-6-17)28-24(30)21-15-27-29(20-9-4-16(2)22(25)14-20)23(21)18-10-12-26-13-11-18/h4-9,14-15,18,26H,3,10-13H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.96 g/mol  logS: -5.77451  SlogP: 5.11579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460283  Sterimol/B1: 2.77323  Sterimol/B2: 4.92704  Sterimol/B3: 5.22575
  Sterimol/B4: 5.47223  Sterimol/L: 20.6688 
 
 Surface and Volume Properties
  Accessible surface: 698.271  Positive charged surface: 444.438  Negative charged surface: 253.833  Volume: 411.25
  Hydrophobic surface: 617.663  Hydrophilic surface: 80.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01069290
CHEMDIV-ZINC07000414