MMsINC Database Search


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MMsINC code: MMs00351679

Type: Ionized
Formula: C₂₀H₃₃N₂O₃+

SMILES:

O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)N(CCCC)C

InChI:

InChI=1/C20H32N2O3/c1-5-6-11-21(2)20(23)16-9-12-22(13-10-16)15-17-7-8-18(24-3)14-19(17)25-4/h7-8,14,16H,5-6,9-13,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9479 kcal/mol

Physical Properties
Molecular Weight: 349.495 g/mol	logS: -2.75234	SlogP: 2.0236	Reactive groups: 0

Topological Properties
Globularity: 0.118513	Sterimol/B1: 2.21588	Sterimol/B2: 4.15639	Sterimol/B3: 5.2112
Sterimol/B4: 8.02956	Sterimol/L: 18.3231

Surface and Volume Properties
Accessible surface: 674.121	Positive charged surface: 567.637	Negative charged surface: 106.484	Volume: 377.375
Hydrophobic surface: 599.917	Hydrophilic surface: 74.204

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

MMs00351678
ASINEX-ZINC04552733