MMsINC Database Search


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MMsINC code: MMs00072533

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H22N2O2/c1-13(2)15-6-8-17(9-7-15)19(23-14(3)24)18-11-10-16-5-4-12-22-20(16)21(18)25/h4-13,19,25H,1-3H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1973 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.03722	SlogP: 4.3848	Reactive groups: 0

Topological Properties
Globularity: 0.150932	Sterimol/B1: 2.91318	Sterimol/B2: 3.35903	Sterimol/B3: 5.02282
Sterimol/B4: 9.55126	Sterimol/L: 15.4497

Surface and Volume Properties
Accessible surface: 607.591	Positive charged surface: 384.251	Negative charged surface: 218.217	Volume: 338.5
Hydrophobic surface: 476.968	Hydrophilic surface: 130.623

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.