MMsINC Database Search


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MMsINC code: MMs00629689

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c([nH]c1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H16N2O2/c25-21-12-18(19-13-23-20-8-4-3-7-17(19)20)22(26)24(21)16-10-9-14-5-1-2-6-15(14)11-16/h1-11,13,18,23H,12H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4591 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.77076	SlogP: 4.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0530955	Sterimol/B1: 3.00375	Sterimol/B2: 3.53012	Sterimol/B3: 4.49163
Sterimol/B4: 5.85231	Sterimol/L: 17.9123

Surface and Volume Properties
Accessible surface: 583.188	Positive charged surface: 295.172	Negative charged surface: 272.622	Volume: 325.375
Hydrophobic surface: 473.453	Hydrophilic surface: 109.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.