MMsINC Database Search


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MMsINC code: MMs01452673

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(Cc2ccccc2C)C(=O)NC1(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N2O2/c1-15-7-3-4-10-18(15)14-24-20(25)22(2,23-21(24)26)19-12-11-16-8-5-6-9-17(16)13-19/h3-13H,14H2,1-2H3,(H,23,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.801 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.2493	SlogP: 4.69332	Reactive groups: 0

Topological Properties
Globularity: 0.0743741	Sterimol/B1: 2.15053	Sterimol/B2: 2.89527	Sterimol/B3: 5.30144
Sterimol/B4: 6.34358	Sterimol/L: 17.6832

Surface and Volume Properties
Accessible surface: 579.072	Positive charged surface: 320.987	Negative charged surface: 247.735	Volume: 335.875
Hydrophobic surface: 493.014	Hydrophilic surface: 86.058

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.