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IBS-ZINC04808172

 MMsINC code: MMs01894689
Type: Neutral
Formula: C19H21N3O2
SMILES:   O=C1N(CCCN2CCNCC2)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C19H21N3O2/c23-18-15-6-1-4-14-5-2-7-16(17(14)15)19(24)22(18)11-3-10-21-12-8-20-9-13-21/h1-2,4-7,20H,3,8-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -3.82805  SlogP: 1.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737359  Sterimol/B1: 2.46518  Sterimol/B2: 3.88473  Sterimol/B3: 3.89995
  Sterimol/B4: 7.32616  Sterimol/L: 16.6372 
 
 Surface and Volume Properties
  Accessible surface: 571.225  Positive charged surface: 399.729  Negative charged surface: 160.425  Volume: 314.125
  Hydrophobic surface: 476.859  Hydrophilic surface: 94.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01894690
IBS-ZINC04808172