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PEAKDALE-ZINC04228727

 MMsINC code: MMs02615743
Type: Tautomer
Formula: C27H27N5
SMILES:   n1c(cc(nc1C)N1CCN(CC1)C(c1ccccc1)c1ccccc1)-c1ncccc1
InChI:   InChI=1/C27H27N5/c1-21-29-25(24-14-8-9-15-28-24)20-26(30-21)31-16-18-32(19-17-31)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/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)=154.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.548 g/mol  logS: -5.20707  SlogP: 4.85412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065382  Sterimol/B1: 2.16308  Sterimol/B2: 3.65786  Sterimol/B3: 4.9027
  Sterimol/B4: 9.97893  Sterimol/L: 18.6299 
 
 Surface and Volume Properties
  Accessible surface: 734.75  Positive charged surface: 493.303  Negative charged surface: 241.447  Volume: 430.75
  Hydrophobic surface: 679.644  Hydrophilic surface: 55.106
 
 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:


MMs02615742
PEAKDALE-ZINC04228727