MMsINC Database Search


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MMsINC code: MMs01813299

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCCc1c2cc(ccc2[nH]c1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H26N2O/c1-15-5-10-20-19(13-15)17(14-24-20)11-12-23-21(25)16-6-8-18(9-7-16)22(2,3)4/h5-10,13-14,24H,11-12H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4516 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -6.14378	SlogP: 4.74629	Reactive groups: 0

Topological Properties
Globularity: 0.0452062	Sterimol/B1: 1.969	Sterimol/B2: 3.52764	Sterimol/B3: 4.47266
Sterimol/B4: 8.27757	Sterimol/L: 19.2599

Surface and Volume Properties
Accessible surface: 646.605	Positive charged surface: 403.948	Negative charged surface: 238.159	Volume: 353.75
Hydrophobic surface: 504.139	Hydrophilic surface: 142.466

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