MMsINC Database Search


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MMsINC code: MMs02655435

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O1CCN(CC1)C(=O)CC(c1cc(ccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H24N2O2/c1-16-5-4-6-17(13-16)19(14-22(25)24-9-11-26-12-10-24)20-15-23-21-8-3-2-7-18(20)21/h2-8,13,15,19,23H,9-12,14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7668 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -4.06617	SlogP: 3.85712	Reactive groups: 0

Topological Properties
Globularity: 0.215225	Sterimol/B1: 2.34563	Sterimol/B2: 3.24364	Sterimol/B3: 5.88303
Sterimol/B4: 9.95059	Sterimol/L: 15.1908

Surface and Volume Properties
Accessible surface: 621.825	Positive charged surface: 423.732	Negative charged surface: 193.741	Volume: 352.5
Hydrophobic surface: 552.102	Hydrophilic surface: 69.723

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