MMsINC Database Search


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MMsINC code: MMs00976008

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccc(OC)cc1)Cc1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-25-20-11-9-18(10-12-20)15-24-13-5-8-21(24)22-23-19(16-26-22)14-17-6-3-2-4-7-17/h2-13,19H,14-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7344 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.14802	SlogP: 4.19947	Reactive groups: 0

Topological Properties
Globularity: 0.0403748	Sterimol/B1: 2.83484	Sterimol/B2: 4.64227	Sterimol/B3: 4.96313
Sterimol/B4: 5.07871	Sterimol/L: 20.3302

Surface and Volume Properties
Accessible surface: 635.359	Positive charged surface: 421.286	Negative charged surface: 214.073	Volume: 351.625
Hydrophobic surface: 588.997	Hydrophilic surface: 46.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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.