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NCID-ZINC04411277

 MMsINC code: MMs02385925
Type: Tautomer
Formula: C23H36N8
SMILES:   n1c(NCCN(CC)CC)c2c(nc1NCCN(CC)CC)n(nc2)-c1ccccc1
InChI:   InChI=1/C23H36N8/c1-5-29(6-2)16-14-24-21-20-18-26-31(19-12-10-9-11-13-19)22(20)28-23(27-21)25-15-17-30(7-3)8-4/h9-13,18H,5-8,14-17H2,1-4H3,(H2,24,25,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.597 g/mol  logS: -4.66337  SlogP: 3.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069459  Sterimol/B1: 2.46613  Sterimol/B2: 4.74809  Sterimol/B3: 5.23642
  Sterimol/B4: 10.1807  Sterimol/L: 18.5776 
 
 Surface and Volume Properties
  Accessible surface: 799.104  Positive charged surface: 589.146  Negative charged surface: 204.299  Volume: 443.25
  Hydrophobic surface: 630.704  Hydrophilic surface: 168.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02385924
NCID-ZINC04411277