MMsINC Database Search


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MMsINC code: MMs02250597

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

OC1Cc2c(cccc2)C1Nc1ccc(cc1)C(=O)NC(C)C

InChI:

InChI=1/C19H22N2O2/c1-12(2)20-19(23)13-7-9-15(10-8-13)21-18-16-6-4-3-5-14(16)11-17(18)22/h3-10,12,17-18,21-22H,11H2,1-2H3,(H,20,23)/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.098 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.73112	SlogP: 2.99047	Reactive groups: 0

Topological Properties
Globularity: 0.0761858	Sterimol/B1: 2.94476	Sterimol/B2: 4.21182	Sterimol/B3: 4.89796
Sterimol/B4: 5.23577	Sterimol/L: 16.3667

Surface and Volume Properties
Accessible surface: 586.156	Positive charged surface: 365.816	Negative charged surface: 220.34	Volume: 314.125
Hydrophobic surface: 445.108	Hydrophilic surface: 141.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.