MMsINC Database Search


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MMsINC code: MMs02229874

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)CN(CC)c1cc(NC(=O)C)ccc1)C

InChI:

InChI=1/C19H22N2O3/c1-4-21(18-7-5-6-17(12-18)20-14(2)22)13-15-8-10-16(11-9-15)19(23)24-3/h5-12H,4,13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.403 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.99858	SlogP: 3.7245	Reactive groups: 0

Topological Properties
Globularity: 0.119362	Sterimol/B1: 2.13444	Sterimol/B2: 2.96073	Sterimol/B3: 5.45219
Sterimol/B4: 8.36802	Sterimol/L: 17.7048

Surface and Volume Properties
Accessible surface: 605.56	Positive charged surface: 400.488	Negative charged surface: 205.072	Volume: 327.375
Hydrophobic surface: 476.439	Hydrophilic surface: 129.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.