MMsINC Database Search


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MMsINC code: MMs00803287

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C20H26N2O2/c1-17-7-5-6-10-20(17)24-16-19(23)15-21-11-13-22(14-12-21)18-8-3-2-4-9-18/h2-10,19,23H,11-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.928 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.16167	SlogP: 2.55692	Reactive groups: 0

Topological Properties
Globularity: 0.0350253	Sterimol/B1: 2.17475	Sterimol/B2: 2.76019	Sterimol/B3: 4.11387
Sterimol/B4: 6.70684	Sterimol/L: 20.2897

Surface and Volume Properties
Accessible surface: 617.977	Positive charged surface: 425.005	Negative charged surface: 192.972	Volume: 338.75
Hydrophobic surface: 566.311	Hydrophilic surface: 51.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00803288
CHEMBRIDGE-ZINC04854360