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NCID-ZINC05850646

 MMsINC code: MMs02507792
Type: Neutral
Formula: C20H25N5O
SMILES:   O=C(NCCCNCCN)c1c2nc3c(cccc3C)c(N)c2ccc1
InChI:   InChI=1/C20H25N5O/c1-13-5-2-6-14-17(22)15-7-3-8-16(19(15)25-18(13)14)20(26)24-11-4-10-23-12-9-21/h2-3,5-8,23H,4,9-12,21H2,1H3,(H2,22,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -3.50765  SlogP: 1.94682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00732408  Sterimol/B1: 2.39484  Sterimol/B2: 2.46629  Sterimol/B3: 2.50929
  Sterimol/B4: 9.40536  Sterimol/L: 21.0516 
 
 Surface and Volume Properties
  Accessible surface: 655.719  Positive charged surface: 470.639  Negative charged surface: 174.178  Volume: 354.5
  Hydrophobic surface: 479.666  Hydrophilic surface: 176.053
 
 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


MMs02507793
NCID-ZINC05850646