MMsINC Database Search


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MMsINC code: MMs00282901

Type: Ionized
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C17H25N3O3/c1-13-4-5-15(12-14(13)2)19-17(22)16(21)18-6-3-7-20-8-10-23-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(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)=70.8821 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.07413	SlogP: -0.33666	Reactive groups: 0

Topological Properties
Globularity: 0.0403849	Sterimol/B1: 3.5923	Sterimol/B2: 3.66661	Sterimol/B3: 3.66747
Sterimol/B4: 5.93746	Sterimol/L: 19.8697

Surface and Volume Properties
Accessible surface: 618.864	Positive charged surface: 460.332	Negative charged surface: 158.531	Volume: 325.875
Hydrophobic surface: 486.864	Hydrophilic surface: 132

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:

MMs00282900
ASINEX-ZINC02993664