MMsINC Database Search


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MMsINC code: MMs00389706

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

o1c2cc(NC(=O)COc3ccc(cc3)CC)ccc2c2c1cccc2

InChI:

InChI=1/C22H19NO3/c1-2-15-7-10-17(11-8-15)25-14-22(24)23-16-9-12-19-18-5-3-4-6-20(18)26-21(19)13-16/h3-13H,2,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1601 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -7.71284	SlogP: 5.16587	Reactive groups: 0

Topological Properties
Globularity: 0.0127722	Sterimol/B1: 2.30991	Sterimol/B2: 4.00966	Sterimol/B3: 4.14024
Sterimol/B4: 5.3981	Sterimol/L: 22.0243

Surface and Volume Properties
Accessible surface: 637.871	Positive charged surface: 373.29	Negative charged surface: 252.575	Volume: 338
Hydrophobic surface: 547.219	Hydrophilic surface: 90.652

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.