MMsINC Database Search


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MMsINC code: MMs01181809

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1n(c2c(c1)cccc2)C)C1CC1

InChI:

InChI=1/C22H22N2O2/c1-23-19(13-15-4-2-3-5-20(15)23)14-24(18-7-8-18)22(25)17-6-9-21-16(12-17)10-11-26-21/h2-6,9,12-13,18H,7-8,10-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.446 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.31638	SlogP: 4.54357	Reactive groups: 0

Topological Properties
Globularity: 0.0824918	Sterimol/B1: 2.52213	Sterimol/B2: 5.18529	Sterimol/B3: 5.58551
Sterimol/B4: 6.35087	Sterimol/L: 16.8542

Surface and Volume Properties
Accessible surface: 595.195	Positive charged surface: 386.904	Negative charged surface: 202.61	Volume: 344.125
Hydrophobic surface: 515.459	Hydrophilic surface: 79.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.