MMsINC Database Search


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MMsINC code: MMs03265648

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCC(C)C)ccc2NCC(C)C

InChI:

InChI=1/C22H26N2O2/c1-13(2)11-23-17-9-10-18(24-12-14(3)4)20-19(17)21(25)15-7-5-6-8-16(15)22(20)26/h5-10,13-14,23-24H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7107 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.93942	SlogP: 4.5978	Reactive groups: 0

Topological Properties
Globularity: 0.0374542	Sterimol/B1: 2.41521	Sterimol/B2: 2.50943	Sterimol/B3: 3.99607
Sterimol/B4: 10.6157	Sterimol/L: 16.5917

Surface and Volume Properties
Accessible surface: 635.294	Positive charged surface: 417.666	Negative charged surface: 217.628	Volume: 359.25
Hydrophobic surface: 494.101	Hydrophilic surface: 141.193

Pharmacophoric Properties
Hydrogen bond donors: 2	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.