MMsINC Database Search


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MMsINC code: MMs02685203

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)CC)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H24N2O2/c1-4-20(26)23-22(16-9-12-17(13-10-16)24(2)3)21-18-8-6-5-7-15(18)11-14-19(21)25/h5-14,22,25H,4H2,1-3H3,(H,23,26)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.823 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.95138	SlogP: 4.3225	Reactive groups: 0

Topological Properties
Globularity: 0.193751	Sterimol/B1: 2.47972	Sterimol/B2: 3.16263	Sterimol/B3: 6.29451
Sterimol/B4: 10.4078	Sterimol/L: 14.5031

Surface and Volume Properties
Accessible surface: 617.93	Positive charged surface: 413.987	Negative charged surface: 194.968	Volume: 354.875
Hydrophobic surface: 548.201	Hydrophilic surface: 69.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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.