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PUBCHEM-ZINC06071417

 MMsINC code: MMs03524251
Type: Neutral
Formula: C19H22N4O
SMILES:   O=C(NCCN(C)C)c1c2nc3c(ccc(c3)C)c(N)c2ccc1
InChI:   InChI=1/C19H22N4O/c1-12-7-8-13-16(11-12)22-18-14(17(13)20)5-4-6-15(18)19(24)21-9-10-23(2)3/h4-8,11H,9-10H2,1-3H3,(H2,20,22)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -4.05892  SlogP: 2.57002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150994  Sterimol/B1: 2.09956  Sterimol/B2: 2.8536  Sterimol/B3: 3.38875
  Sterimol/B4: 9.89965  Sterimol/L: 17.6381 
 
 Surface and Volume Properties
  Accessible surface: 598.952  Positive charged surface: 424.432  Negative charged surface: 163.891  Volume: 323.25
  Hydrophobic surface: 496.679  Hydrophilic surface: 102.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03524252
PUBCHEM-ZINC06071417