MMsINC Database Search


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MMsINC code: MMs00090798

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(N1CCN(CC1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-19-11-13-20(14-12-19)18(21)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.438 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.89813	SlogP: 2.7412	Reactive groups: 0

Topological Properties
Globularity: 0.0580095	Sterimol/B1: 2.46872	Sterimol/B2: 2.55513	Sterimol/B3: 4.59592
Sterimol/B4: 6.0536	Sterimol/L: 17.1115

Surface and Volume Properties
Accessible surface: 529.777	Positive charged surface: 353.7	Negative charged surface: 166.286	Volume: 289.25
Hydrophobic surface: 493.476	Hydrophilic surface: 36.301

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

MMs00090799
ASINEX-ZINC00198612