MMsINC Database Search


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MMsINC code: MMs02144499

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O/c1-16-7-9-18(10-8-16)20(23)21-19-11-13-22(14-12-19)15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.804 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.2231	SlogP: 3.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0710669	Sterimol/B1: 3.31016	Sterimol/B2: 3.71874	Sterimol/B3: 4.73574
Sterimol/B4: 5.41808	Sterimol/L: 18.3147

Surface and Volume Properties
Accessible surface: 600.867	Positive charged surface: 390.544	Negative charged surface: 210.323	Volume: 326.25
Hydrophobic surface: 558.039	Hydrophilic surface: 42.828

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

MMs02144500
MAYBRIDGE-ZINC00162861