MMsINC Database Search


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MMsINC code: MMs01618522

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1ccc(NC(=O)CN(C(=O)CCc2ccccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3216 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.41522	SlogP: 2.72487	Reactive groups: 0

Topological Properties
Globularity: 0.0323121	Sterimol/B1: 2.05995	Sterimol/B2: 2.73135	Sterimol/B3: 5.15567
Sterimol/B4: 6.85427	Sterimol/L: 20.1148

Surface and Volume Properties
Accessible surface: 624.777	Positive charged surface: 431.047	Negative charged surface: 193.73	Volume: 328.25
Hydrophobic surface: 546.727	Hydrophilic surface: 78.05

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

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.