MMsINC Database Search


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MMsINC code: MMs00096254

Type: Ionized
Formula: C₁₉H₂₆N₂O+2

SMILES:

O(C)c1cc(ccc1)C[NH+]1CC[NH+](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/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.913 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -3.07256	SlogP: 0.7116	Reactive groups: 0

Topological Properties
Globularity: 0.0793181	Sterimol/B1: 2.39427	Sterimol/B2: 3.13005	Sterimol/B3: 4.15801
Sterimol/B4: 8.16504	Sterimol/L: 16.0247

Surface and Volume Properties
Accessible surface: 588.66	Positive charged surface: 443.845	Negative charged surface: 144.815	Volume: 326
Hydrophobic surface: 536.139	Hydrophilic surface: 52.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00096253
ASINEX-ZINC00237772