MMsINC Database Search


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MMsINC code: MMs01977131

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

OC(=O)C(NCCc1ccccc1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H22N2O3/c1-14-7-9-16(10-8-14)21-18(22)13-17(19(23)24)20-12-11-15-5-3-2-4-6-15/h2-10,17,20H,11-13H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6237 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.53496	SlogP: 2.60909	Reactive groups: 0

Topological Properties
Globularity: 0.0340583	Sterimol/B1: 2.72763	Sterimol/B2: 2.85878	Sterimol/B3: 3.43778
Sterimol/B4: 9.62981	Sterimol/L: 17.1822

Surface and Volume Properties
Accessible surface: 625.914	Positive charged surface: 387.211	Negative charged surface: 238.703	Volume: 325.125
Hydrophobic surface: 492.298	Hydrophilic surface: 133.616

Pharmacophoric Properties
Hydrogen bond donors: 4	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.