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PEAKDALE-ZINC04228764

 MMsINC code: MMs02615749
Type: Tautomer
Formula: C27H27N5
SMILES:   n1c(cc(nc1C)N1CCN(CC1)C(c1ccccc1)c1ccccc1)-c1cccnc1
InChI:   InChI=1/C27H27N5/c1-21-29-25(24-13-8-14-28-20-24)19-26(30-21)31-15-17-32(18-16-31)27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19-20,27H,15-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.472 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: 0.0661638  Sterimol/B1: 2.16645  Sterimol/B2: 3.61899  Sterimol/B3: 4.91106
  Sterimol/B4: 9.8796  Sterimol/L: 18.588 
 
 Surface and Volume Properties
  Accessible surface: 729.801  Positive charged surface: 492.637  Negative charged surface: 232.047  Volume: 430.125
  Hydrophobic surface: 671.814  Hydrophilic surface: 57.987
 
 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:


MMs02615748
PEAKDALE-ZINC04228764