MMsINC Database Search


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MMsINC code: MMs00842358

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CC)C

InChI:

InChI=1/C22H24N2O2/c1-4-15(3)23-22(25)19-14-21(24-20-9-7-6-8-18(19)20)16-10-12-17(13-11-16)26-5-2/h6-15H,4-5H2,1-3H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5715 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.74851	SlogP: 4.8288	Reactive groups: 0

Topological Properties
Globularity: 0.0484819	Sterimol/B1: 1.969	Sterimol/B2: 2.50398	Sterimol/B3: 5.62001
Sterimol/B4: 11.0883	Sterimol/L: 16.0071

Surface and Volume Properties
Accessible surface: 650.967	Positive charged surface: 406.152	Negative charged surface: 234.398	Volume: 357.625
Hydrophobic surface: 539.208	Hydrophilic surface: 111.759

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.