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PEAKDALE-ZINC04228802

 MMsINC code: MMs02615754
Type: Neutral
Formula: C27H28N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc(c1)-c1ccncc1)C)C(c1ccccc1)c1ccccc1
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.556 g/mol  logS: -5.21388  SlogP: 3.43702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706728  Sterimol/B1: 2.18496  Sterimol/B2: 3.17119  Sterimol/B3: 4.76789
  Sterimol/B4: 10.2697  Sterimol/L: 18.5854 
 
 Surface and Volume Properties
  Accessible surface: 740.31  Positive charged surface: 508.331  Negative charged surface: 227.256  Volume: 436.75
  Hydrophobic surface: 667.898  Hydrophilic surface: 72.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Ions/Tautomers related molecules


MMs02615755
PEAKDALE-ZINC04228802