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MMsINC code: MMs00088925

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(NC1CC(NC(C1)(C)C)(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H26N2O/c1-19(2)12-17(13-20(3,4)22-19)21-18(23)16-10-9-14-7-5-6-8-15(14)11-16/h5-11,17,22H,12-13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6552 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -5.03705	SlogP: 3.8788	Reactive groups: 0

Topological Properties
Globularity: 0.0758308	Sterimol/B1: 2.06816	Sterimol/B2: 3.87185	Sterimol/B3: 5.35006
Sterimol/B4: 6.15308	Sterimol/L: 16.9725

Surface and Volume Properties
Accessible surface: 580.592	Positive charged surface: 356.43	Negative charged surface: 213.781	Volume: 327.25
Hydrophobic surface: 472.288	Hydrophilic surface: 108.304

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

MMs00088926
ASINEX-ZINC00191612