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PEAKDALE-ZINC01736583

 MMsINC code: MMs02614161
Type: Neutral
Formula: C24H29N5O
SMILES:   O1CCN(CC1)CCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C
InChI:   InChI=1/C24H29N5O/c1-18-4-6-20(7-5-18)21-14-22(17-25-16-21)23-15-24(28-19(2)27-23)26-8-3-9-29-10-12-30-13-11-29/h4-7,14-17H,3,8-13H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.53 g/mol  logS: -4.81623  SlogP: 3.95664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112665  Sterimol/B1: 3.06635  Sterimol/B2: 3.16624  Sterimol/B3: 4.15179
  Sterimol/B4: 7.44428  Sterimol/L: 23.0333 
 
 Surface and Volume Properties
  Accessible surface: 750.9  Positive charged surface: 542.723  Negative charged surface: 192.246  Volume: 413.875
  Hydrophobic surface: 654.91  Hydrophilic surface: 95.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02614162
PEAKDALE-ZINC01736583