MMsINC Database Search


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MMsINC code: MMs01140537

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

o1cccc1CN(C(=O)c1cc2c(cc1)cccc2)Cc1n(ccc1)C

InChI:

InChI=1/C22H20N2O2/c1-23-12-4-8-20(23)15-24(16-21-9-5-13-26-21)22(25)19-11-10-17-6-2-3-7-18(17)14-19/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=287.408 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.08042	SlogP: 5.5059	Reactive groups: 0

Topological Properties
Globularity: 0.109761	Sterimol/B1: 3.05654	Sterimol/B2: 3.9816	Sterimol/B3: 4.75431
Sterimol/B4: 5.51586	Sterimol/L: 15.596

Surface and Volume Properties
Accessible surface: 558.427	Positive charged surface: 330.948	Negative charged surface: 218.114	Volume: 338
Hydrophobic surface: 498.456	Hydrophilic surface: 59.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.