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PEAKDALE-ZINC04228802

 MMsINC code: MMs02615755
Type: Tautomer
Formula: C27H27N5
SMILES:   n1c(cc(nc1C)N1CCN(CC1)C(c1ccccc1)c1ccccc1)-c1ccncc1
InChI:   InChI=1/C27H27N5/c1-21-29-25(22-12-14-28-15-13-22)20-26(30-21)31-16-18-32(19-17-31)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,20,27H,16-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.548 g/mol  logS: -5.23827  SlogP: 4.85412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687297  Sterimol/B1: 2.15676  Sterimol/B2: 3.67447  Sterimol/B3: 4.90088
  Sterimol/B4: 9.84723  Sterimol/L: 18.5734 
 
 Surface and Volume Properties
  Accessible surface: 727.214  Positive charged surface: 495.312  Negative charged surface: 226.786  Volume: 429.875
  Hydrophobic surface: 669.38  Hydrophilic surface: 57.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs02615754
PEAKDALE-ZINC04228802