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CHEMBLOCK-ZINC04727691

 MMsINC code: MMs00574705
Type: Tautomer
Formula: C18H25N5
SMILES:   n1c(N2CC(NC(C2)C)C)c2c(nc1N1CCCC1)cccc2
InChI:   InChI=1/C18H25N5/c1-13-11-23(12-14(2)19-13)17-15-7-3-4-8-16(15)20-18(21-17)22-9-5-6-10-22/h3-4,7-8,13-14,19H,5-6,9-12H2,1-2H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.433 g/mol  logS: -4.02482  SlogP: 2.4166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174829  Sterimol/B1: 2.29429  Sterimol/B2: 4.26049  Sterimol/B3: 7.19939
  Sterimol/B4: 7.7286  Sterimol/L: 14.2021 
 
 Surface and Volume Properties
  Accessible surface: 578.151  Positive charged surface: 431.486  Negative charged surface: 142.657  Volume: 319.625
  Hydrophobic surface: 474.348  Hydrophilic surface: 103.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00574704
CHEMBLOCK-ZINC04727691