MMsINC Database Search


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MMsINC code: MMs00267762

Type: Ionized
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C17H25N3O3/c1-13-5-3-6-15(14(13)2)19-17(22)16(21)18-7-4-8-20-9-11-23-12-10-20/h3,5-6H,4,7-12H2,1-2H3,(H,18,21)(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4606 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.76068	SlogP: -0.33666	Reactive groups: 0

Topological Properties
Globularity: 0.0432188	Sterimol/B1: 2.95995	Sterimol/B2: 3.40781	Sterimol/B3: 3.72965
Sterimol/B4: 6.64178	Sterimol/L: 19.0033

Surface and Volume Properties
Accessible surface: 611.738	Positive charged surface: 458.988	Negative charged surface: 152.751	Volume: 327
Hydrophobic surface: 490.953	Hydrophilic surface: 120.785

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00267761
ASINEX-ZINC02290463