MMsINC Database Search


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MMsINC code: MMs01176283

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

o1cccc1CN(C(=O)c1c2OCCc2ccc1)CCc1ccccc1

InChI:

InChI=1/C22H21NO3/c24-22(20-10-4-8-18-12-15-26-21(18)20)23(16-19-9-5-14-25-19)13-11-17-6-2-1-3-7-17/h1-10,14H,11-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.089 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.00811	SlogP: 4.36594	Reactive groups: 0

Topological Properties
Globularity: 0.095474	Sterimol/B1: 2.92425	Sterimol/B2: 3.6836	Sterimol/B3: 4.45791
Sterimol/B4: 9.24504	Sterimol/L: 15.0029

Surface and Volume Properties
Accessible surface: 595.156	Positive charged surface: 355.115	Negative charged surface: 240.042	Volume: 344
Hydrophobic surface: 552.488	Hydrophilic surface: 42.668

Pharmacophoric Properties
Hydrogen bond donors: 0	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.