MMsINC Database Search


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MMsINC code: MMs01199491

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)CC(c1ccc(OC)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H24N2O3/c1-26-17-8-6-16(7-9-17)19(14-22(25)24-10-12-27-13-11-24)20-15-23-21-5-3-2-4-18(20)21/h2-9,15,19,23H,10-14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.435 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -3.64263	SlogP: 3.5573	Reactive groups: 0

Topological Properties
Globularity: 0.16659	Sterimol/B1: 3.74922	Sterimol/B2: 4.35624	Sterimol/B3: 4.94026
Sterimol/B4: 9.3196	Sterimol/L: 16.4714

Surface and Volume Properties
Accessible surface: 636.134	Positive charged surface: 457.356	Negative charged surface: 175.818	Volume: 358.5
Hydrophobic surface: 561.273	Hydrophilic surface: 74.861

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.