MMsINC Database Search


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MMsINC code: MMs00277198

Type: Ionized
Formula: C₁₆H₂₅N₂O₄+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C16H24N2O4/c1-20-14-10-13(11-15(12-14)21-2)16(19)17-4-3-5-18-6-8-22-9-7-18/h10-12H,3-9H2,1-2H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6349 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -1.99852	SlogP: -0.2612	Reactive groups: 0

Topological Properties
Globularity: 0.0724415	Sterimol/B1: 2.43222	Sterimol/B2: 3.83408	Sterimol/B3: 5.28596
Sterimol/B4: 7.47235	Sterimol/L: 18.0827

Surface and Volume Properties
Accessible surface: 605.944	Positive charged surface: 510.215	Negative charged surface: 95.7299	Volume: 315.75
Hydrophobic surface: 502.018	Hydrophilic surface: 103.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00277197
ASINEX-ZINC02738518