MMsINC Database Search


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MMsINC code: MMs00783940

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NCCN1CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H24N2O/c23-20(21-13-16-22-14-5-2-6-15-22)19-11-9-18(10-12-19)17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0424 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.60943	SlogP: 3.5693	Reactive groups: 0

Topological Properties
Globularity: 0.0152012	Sterimol/B1: 2.97956	Sterimol/B2: 3.34946	Sterimol/B3: 3.50242
Sterimol/B4: 5.23879	Sterimol/L: 20.6681

Surface and Volume Properties
Accessible surface: 605.56	Positive charged surface: 385.666	Negative charged surface: 208.823	Volume: 323.375
Hydrophobic surface: 561.056	Hydrophilic surface: 44.504

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

MMs00783941
CHEMBRIDGE-ZINC04750497