MMsINC Database Search


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MMsINC code: MMs01177659

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

o1cccc1CN(Cc1ccccc1)C(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H20N2O2/c25-22(13-18-14-23-21-11-5-4-10-20(18)21)24(16-19-9-6-12-26-19)15-17-7-2-1-3-8-17/h1-12,14,23H,13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8199 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.06376	SlogP: 5.06517	Reactive groups: 0

Topological Properties
Globularity: 0.092912	Sterimol/B1: 2.51463	Sterimol/B2: 3.13193	Sterimol/B3: 3.74629
Sterimol/B4: 11.5845	Sterimol/L: 14.2771

Surface and Volume Properties
Accessible surface: 603.46	Positive charged surface: 330.729	Negative charged surface: 269	Volume: 346.25
Hydrophobic surface: 521.061	Hydrophilic surface: 82.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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.