MMsINC Database Search


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MMsINC code: MMs00100347

Type: Ionized
Formula: C₁₇H₂₈N₃O₂+

SMILES:

OCCN1CC[NH+](CC1)CCC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C17H27N3O2/c1-14-3-4-16(13-15(14)2)18-17(22)5-6-19-7-9-20(10-8-19)11-12-21/h3-4,13,21H,5-12H2,1-2H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0441 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -2.13442	SlogP: -0.17516	Reactive groups: 0

Topological Properties
Globularity: 0.0264934	Sterimol/B1: 3.31135	Sterimol/B2: 3.32652	Sterimol/B3: 3.86253
Sterimol/B4: 4.98403	Sterimol/L: 19.9214

Surface and Volume Properties
Accessible surface: 608.296	Positive charged surface: 459.865	Negative charged surface: 148.431	Volume: 324.125
Hydrophobic surface: 501.688	Hydrophilic surface: 106.608

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

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Parent related molecule:

MMs00100346
ASINEX-ZINC00254728