MMsINC Database Search


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MMsINC code: MMs03028421

Type: Neutral
Formula: C₁₉H₂₄N₂

SMILES:

N1(CCN(CC1)C(Cc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H24N2/c1-17(16-18-8-4-2-5-9-18)20-12-14-21(15-13-20)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.557 kcal/mol

Physical Properties
Molecular Weight: 280.415 g/mol	logS: -3.5156	SlogP: 3.43977	Reactive groups: 0

Topological Properties
Globularity: 0.130461	Sterimol/B1: 1.98312	Sterimol/B2: 3.62184	Sterimol/B3: 3.66464
Sterimol/B4: 8.70542	Sterimol/L: 15.1862

Surface and Volume Properties
Accessible surface: 533.403	Positive charged surface: 345.507	Negative charged surface: 187.896	Volume: 305.25
Hydrophobic surface: 503.455	Hydrophilic surface: 29.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03028422
PUBCHEM-ZINC03632972