MMsINC Database Search


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MMsINC code: MMs00436127

Type: Ionized
Formula: C₁₉H₃₁N₃O₃+2

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C19H29N3O3/c23-19(20-6-1-7-21-8-12-24-13-9-21)18-4-2-17(3-5-18)16-22-10-14-25-15-11-22/h2-5H,1,6-16H2,(H,20,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1479 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -2.0363	SlogP: -1.5969	Reactive groups: 0

Topological Properties
Globularity: 0.0413817	Sterimol/B1: 2.49639	Sterimol/B2: 3.68632	Sterimol/B3: 4.17592
Sterimol/B4: 5.3683	Sterimol/L: 21.5104

Surface and Volume Properties
Accessible surface: 663.515	Positive charged surface: 555.436	Negative charged surface: 108.079	Volume: 362.75
Hydrophobic surface: 544.919	Hydrophilic surface: 118.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00436126
ASINEX-ZINC05016087