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IBS-ZINC00499198

 MMsINC code: MMs01740395
Type: Neutral
Formula: C21H23N3O
SMILES:   O=C(CN1CCN(CC1)Cc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H23N3O/c25-21(19-14-22-20-9-5-4-8-18(19)20)16-24-12-10-23(11-13-24)15-17-6-2-1-3-7-17/h1-9,14,22H,10-13,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -3.69221  SlogP: 3.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547553  Sterimol/B1: 2.6353  Sterimol/B2: 2.89034  Sterimol/B3: 4.85199
  Sterimol/B4: 7.10257  Sterimol/L: 17.8325 
 
 Surface and Volume Properties
  Accessible surface: 613.205  Positive charged surface: 400.702  Negative charged surface: 207.372  Volume: 339.25
  Hydrophobic surface: 538.446  Hydrophilic surface: 74.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01740396
IBS-ZINC00499198