MMsINC Database Search


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MMsINC code: MMs00366213

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC

InChI:

InChI=1/C19H22N2O3/c1-2-20-18(22)17(13-15-9-5-3-6-10-15)21-19(23)24-14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3,(H,20,22)(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5386 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.93698	SlogP: 2.92657	Reactive groups: 0

Topological Properties
Globularity: 0.0583079	Sterimol/B1: 2.46694	Sterimol/B2: 3.27736	Sterimol/B3: 3.69366
Sterimol/B4: 10.2859	Sterimol/L: 17.0057

Surface and Volume Properties
Accessible surface: 635.668	Positive charged surface: 388.509	Negative charged surface: 247.158	Volume: 330.5
Hydrophobic surface: 531.288	Hydrophilic surface: 104.38

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.