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NCID-ZINC05850653

 MMsINC code: MMs02507797
Type: Neutral
Formula: C20H24N4O
SMILES:   O=C(NCCN(C)C)c1c2nc3c(cccc3C)c(NC)c2ccc1
InChI:   InChI=1/C20H24N4O/c1-13-7-5-8-14-17(13)23-19-15(18(14)21-2)9-6-10-16(19)20(25)22-11-12-24(3)4/h5-10H,11-12H2,1-4H3,(H,21,23)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -3.82105  SlogP: 3.02952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256018  Sterimol/B1: 2.41644  Sterimol/B2: 2.77967  Sterimol/B3: 3.52004
  Sterimol/B4: 9.43225  Sterimol/L: 17.4954 
 
 Surface and Volume Properties
  Accessible surface: 616.311  Positive charged surface: 468.24  Negative charged surface: 139.142  Volume: 343.5
  Hydrophobic surface: 544.048  Hydrophilic surface: 72.263
 
 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


MMs02507798
NCID-ZINC05850653