MMsINC Database Search


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MMsINC code: MMs00402983

Type: Ionized
Formula: C₁₉H₃₆N₃O₂+

SMILES:

O=C(NC1CC[NH+](CC1)CC(=O)N(C)C1CCCCC1)C(C)(C)C

InChI:

InChI=1/C19H35N3O2/c1-19(2,3)18(24)20-15-10-12-22(13-11-15)14-17(23)21(4)16-8-6-5-7-9-16/h15-16H,5-14H2,1-4H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.427 kcal/mol

Physical Properties
Molecular Weight: 338.516 g/mol	logS: -2.33938	SlogP: 0.9871	Reactive groups: 0

Topological Properties
Globularity: 0.0477643	Sterimol/B1: 2.53088	Sterimol/B2: 3.35467	Sterimol/B3: 4.67195
Sterimol/B4: 5.57535	Sterimol/L: 19.2187

Surface and Volume Properties
Accessible surface: 654.83	Positive charged surface: 530.59	Negative charged surface: 124.24	Volume: 370.875
Hydrophobic surface: 542.258	Hydrophilic surface: 112.572

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

MMs00402982
ASINEX-ZINC04909307