MMsINC Database Search


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MMsINC code: MMs02738129

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)c1cc(C)c(cc1)C)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.199 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.30402	SlogP: 3.51848	Reactive groups: 0

Topological Properties
Globularity: 0.0806832	Sterimol/B1: 2.17974	Sterimol/B2: 3.05663	Sterimol/B3: 4.42837
Sterimol/B4: 8.68657	Sterimol/L: 16.2372

Surface and Volume Properties
Accessible surface: 636.062	Positive charged surface: 403.871	Negative charged surface: 232.191	Volume: 357.25
Hydrophobic surface: 569.333	Hydrophilic surface: 66.729

Pharmacophoric Properties
Hydrogen bond donors: 0	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.