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MMsINC code: MMs02356447

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(NCCN(CC)CC)C(c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9202 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -3.78725	SlogP: 3.2765	Reactive groups: 0

Topological Properties
Globularity: 0.0948845	Sterimol/B1: 2.45039	Sterimol/B2: 4.03662	Sterimol/B3: 4.08109
Sterimol/B4: 8.58351	Sterimol/L: 15.5976

Surface and Volume Properties
Accessible surface: 614.896	Positive charged surface: 408.524	Negative charged surface: 206.372	Volume: 336.75
Hydrophobic surface: 537.314	Hydrophilic surface: 77.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02356448
NCID-ZINC01734035