MMsINC Database Search


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MMsINC code: MMs00835045

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2728 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -3.81065	SlogP: 3.27627	Reactive groups: 0

Topological Properties
Globularity: 0.0566786	Sterimol/B1: 2.73898	Sterimol/B2: 3.32348	Sterimol/B3: 4.40729
Sterimol/B4: 6.32697	Sterimol/L: 17.6606

Surface and Volume Properties
Accessible surface: 606.256	Positive charged surface: 406.602	Negative charged surface: 199.654	Volume: 326.75
Hydrophobic surface: 563.865	Hydrophilic surface: 42.391

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

MMs00835046
CHEMDIV-ZINC00162837