MMsINC Database Search


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MMsINC code: MMs00691207

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O(C)c1cc(C)c(cc1C)CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H26N2O/c1-16-14-20(23-3)17(2)13-18(16)15-21-9-11-22(12-10-21)19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.1 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.81169	SlogP: 3.90064	Reactive groups: 0

Topological Properties
Globularity: 0.129177	Sterimol/B1: 2.20808	Sterimol/B2: 3.50161	Sterimol/B3: 5.25349
Sterimol/B4: 7.19895	Sterimol/L: 16.9678

Surface and Volume Properties
Accessible surface: 584.966	Positive charged surface: 430.702	Negative charged surface: 154.265	Volume: 330.75
Hydrophobic surface: 562.54	Hydrophilic surface: 22.426

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

MMs00691208
CHEMBRIDGE-ZINC01227423