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PUBCHEM-ZINC06450647

 MMsINC code: MMs03739792
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1cc(ccc1C)C)C(Cc1cc(ccc1)C)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-12-5-4-6-15(9-12)11-16(18-21-23-24-22-18)19(25)20-17-10-13(2)7-8-14(17)3/h4-10,16H,11H2,1-3H3,(H,20,25)(H,21,22,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.01098  SlogP: 3.08993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104311  Sterimol/B1: 3.9025  Sterimol/B2: 3.94144  Sterimol/B3: 5.42932
  Sterimol/B4: 5.89384  Sterimol/L: 16.4895 
 
 Surface and Volume Properties
  Accessible surface: 596.544  Positive charged surface: 328.273  Negative charged surface: 240.921  Volume: 327.375
  Hydrophobic surface: 508.571  Hydrophilic surface: 87.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03739793
PUBCHEM-ZINC06450647