MMsINC Database Search


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MMsINC code: MMs00355316

Type: Ionized
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O(CC)C(=O)N1CC[NH+](CC1)CCC(=O)Nc1ccccc1

InChI:

InChI=1/C16H23N3O3/c1-2-22-16(21)19-12-10-18(11-13-19)9-8-15(20)17-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7865 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -1.96184	SlogP: 0.3722	Reactive groups: 0

Topological Properties
Globularity: 0.0343134	Sterimol/B1: 1.97594	Sterimol/B2: 2.60727	Sterimol/B3: 4.09253
Sterimol/B4: 6.84776	Sterimol/L: 20.1148

Surface and Volume Properties
Accessible surface: 605.219	Positive charged surface: 447.054	Negative charged surface: 158.165	Volume: 311.625
Hydrophobic surface: 479.614	Hydrophilic surface: 125.605

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

search links for this molecule:

Parent related molecule:

MMs00355315
ASINEX-ZINC04602639