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CHEMBLOCK-ZINC04629049

 MMsINC code: MMs00566900
Type: Ionized
Formula: C19H18N3O2+
SMILES:   O1c2c(OC1)cc1-n3c(ccc3)C([NH2+]Cc1c2)c1nc(ccc1)C
InChI:   InChI=1/C19H17N3O2/c1-12-4-2-5-14(21-12)19-15-6-3-7-22(15)16-9-18-17(23-11-24-18)8-13(16)10-20-19/h2-9,19-20H,10-11H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.372 g/mol  logS: -2.46857  SlogP: 2.43772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154465  Sterimol/B1: 2.21439  Sterimol/B2: 2.33202  Sterimol/B3: 6.0304
  Sterimol/B4: 8.57146  Sterimol/L: 15.7852 
 
 Surface and Volume Properties
  Accessible surface: 551.997  Positive charged surface: 358.402  Negative charged surface: 193.595  Volume: 308.125
  Hydrophobic surface: 435.801  Hydrophilic surface: 116.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00566899
CHEMBLOCK-ZINC04629049