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NCID-ZINC05850658

 MMsINC code: MMs02507799
Type: Neutral
Formula: C19H23N5O
SMILES:   O=C(NCCNCCN)c1c2nc3c(cccc3C)c(N)c2ccc1
InChI:   InChI=1/C19H23N5O/c1-12-4-2-5-13-16(21)14-6-3-7-15(18(14)24-17(12)13)19(25)23-11-10-22-9-8-20/h2-7,22H,8-11,20H2,1H3,(H2,21,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.427 g/mol  logS: -3.30588  SlogP: 1.55672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.007697  Sterimol/B1: 2.33185  Sterimol/B2: 2.3919  Sterimol/B3: 2.51539
  Sterimol/B4: 9.37723  Sterimol/L: 19.7839 
 
 Surface and Volume Properties
  Accessible surface: 624.977  Positive charged surface: 443.625  Negative charged surface: 170.45  Volume: 335
  Hydrophobic surface: 448.838  Hydrophilic surface: 176.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02507800
NCID-ZINC05850658