MMsINC Database Search


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MMsINC code: MMs00281314

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NCCCOC

InChI:

InChI=1/C16H24N2O3/c1-20-10-2-7-17-16(19)15-5-3-14(4-6-15)13-18-8-11-21-12-9-18/h3-6H,2,7-13H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2695 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.01396	SlogP: 0.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0401227	Sterimol/B1: 3.45704	Sterimol/B2: 3.46807	Sterimol/B3: 3.7129
Sterimol/B4: 5.74101	Sterimol/L: 19.6399

Surface and Volume Properties
Accessible surface: 592.837	Positive charged surface: 484.835	Negative charged surface: 108.003	Volume: 305.625
Hydrophobic surface: 500.435	Hydrophilic surface: 92.402

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00281313
ASINEX-ZINC02925739