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PUBCHEM-ZINC06385191

 MMsINC code: MMs03699424
Type: Neutral
Formula: C17H21N5O2
SMILES:   O=C1Nc2c(nc(NCCCO)cc2C)N(c2ncccc12)CC
InChI:   InChI=1/C17H21N5O2/c1-3-22-15-12(6-4-7-19-15)17(24)21-14-11(2)10-13(20-16(14)22)18-8-5-9-23/h4,6-7,10,23H,3,5,8-9H2,1-2H3,(H,18,20)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.388 g/mol  logS: -2.16151  SlogP: 2.30302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142229  Sterimol/B1: 2.34125  Sterimol/B2: 3.22269  Sterimol/B3: 6.50617
  Sterimol/B4: 7.58388  Sterimol/L: 16.6403 
 
 Surface and Volume Properties
  Accessible surface: 590.723  Positive charged surface: 424  Negative charged surface: 166.723  Volume: 312.125
  Hydrophobic surface: 408.476  Hydrophilic surface: 182.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.