MMsINC Database Search


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MMsINC code: MMs00096253

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O(C)c1cc(ccc1)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H24N2O/c1-22-19-9-5-8-18(14-19)16-21-12-10-20(11-13-21)15-17-6-3-2-4-7-17/h2-9,14H,10-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2927 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -3.12134	SlogP: 3.5458	Reactive groups: 0

Topological Properties
Globularity: 0.0746919	Sterimol/B1: 2.45995	Sterimol/B2: 3.17304	Sterimol/B3: 3.73729
Sterimol/B4: 8.28684	Sterimol/L: 15.5005

Surface and Volume Properties
Accessible surface: 579.839	Positive charged surface: 426.023	Negative charged surface: 153.816	Volume: 314.25
Hydrophobic surface: 556.002	Hydrophilic surface: 23.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00096254
ASINEX-ZINC00237772