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CHEMBLOCK-ZINC04727691

 MMsINC code: MMs00574704
Type: Neutral
Formula: C18H26N5+
SMILES:   [NH2+]1C(CN(CC1C)c1nc(nc2c1cccc2)N1CCCC1)C
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/p+1/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.441 g/mol  logS: -4.00043  SlogP: 1.3904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974744  Sterimol/B1: 2.30351  Sterimol/B2: 5.49711  Sterimol/B3: 5.5836
  Sterimol/B4: 6.94888  Sterimol/L: 15.2876 
 
 Surface and Volume Properties
  Accessible surface: 585.63  Positive charged surface: 451.644  Negative charged surface: 129.837  Volume: 325.25
  Hydrophobic surface: 476.757  Hydrophilic surface: 108.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00574705
CHEMBLOCK-ZINC04727691