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PUBCHEM-ZINC05974776

 MMsINC code: MMs03470491
Type: Neutral
Formula: C24H22ClN3
SMILES:   Clc1ccc(cc1)C(NCc1ccc(cc1)-c1ccccc1)Cn1ccnc1
InChI:   InChI=1/C24H22ClN3/c25-23-12-10-22(11-13-23)24(17-28-15-14-26-18-28)27-16-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-15,18,24,27H,16-17H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.914 g/mol  logS: -6.34652  SlogP: 6.3629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607288  Sterimol/B1: 3.28502  Sterimol/B2: 4.00568  Sterimol/B3: 5.04426
  Sterimol/B4: 6.50443  Sterimol/L: 19.0119 
 
 Surface and Volume Properties
  Accessible surface: 668.226  Positive charged surface: 362.252  Negative charged surface: 297.051  Volume: 386
  Hydrophobic surface: 623.621  Hydrophilic surface: 44.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03470492
PUBCHEM-ZINC05974776