MMsINC Database Search


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MMsINC code: MMs02470103

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1CC(N(C)C(C1NC(=O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-14(23)21-19-18(24)13-17(15-9-5-3-6-10-15)22(2)20(19)16-11-7-4-8-12-16/h3-12,17,19-20H,13H2,1-2H3,(H,21,23)/t17-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.109 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.56627	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.237927	Sterimol/B1: 2.10422	Sterimol/B2: 4.09598	Sterimol/B3: 4.5263
Sterimol/B4: 10.3729	Sterimol/L: 13.2352

Surface and Volume Properties
Accessible surface: 553.692	Positive charged surface: 332.851	Negative charged surface: 220.84	Volume: 320.5
Hydrophobic surface: 483.109	Hydrophilic surface: 70.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.