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CHEMDIV-ZINC07007381

 MMsINC code: MMs01072000
Type: Neutral
Formula: C19H28N4O
SMILES:   O=C(NCCCN1CCN(CC1)C)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C19H28N4O/c1-14-15(2)21-18-6-5-16(13-17(14)18)19(24)20-7-4-8-23-11-9-22(3)10-12-23/h5-6,13,21H,4,7-12H2,1-3H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -2.44116  SlogP: 2.15204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145488  Sterimol/B1: 2.37751  Sterimol/B2: 2.88765  Sterimol/B3: 3.47104
  Sterimol/B4: 6.09934  Sterimol/L: 21.3703 
 
 Surface and Volume Properties
  Accessible surface: 647.92  Positive charged surface: 496.212  Negative charged surface: 145.902  Volume: 342.125
  Hydrophobic surface: 569.997  Hydrophilic surface: 77.923
 
 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


MMs01072001
CHEMDIV-ZINC07007381