MMsINC Database Search


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MMsINC code: MMs02850483

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NCc1ccccc1)CC(=O)N(CC)CC

InChI:

InChI=1/C15H22N2O3/c1-3-17(4-2)14(18)10-13(15(19)20)16-11-12-8-6-5-7-9-12/h5-9,13,16H,3-4,10-11H2,1-2H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2448 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -1.72414	SlogP: 1.7543	Reactive groups: 0

Topological Properties
Globularity: 0.0681029	Sterimol/B1: 2.9625	Sterimol/B2: 3.47753	Sterimol/B3: 5.65537
Sterimol/B4: 6.31838	Sterimol/L: 14.5252

Surface and Volume Properties
Accessible surface: 537.004	Positive charged surface: 354.412	Negative charged surface: 182.591	Volume: 284
Hydrophobic surface: 383.881	Hydrophilic surface: 153.123

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.