MMsINC Database Search


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MMsINC code: MMs00417814

Type: Ionized
Formula: C₁₇H₂₈N₃O₂+

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(N1CC[NH+](CC1)CC)C

InChI:

InChI=1/C17H27N3O2/c1-4-19-9-11-20(12-10-19)14(2)17(21)18-13-15-5-7-16(22-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,18,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5615 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -2.15604	SlogP: 0.1867	Reactive groups: 0

Topological Properties
Globularity: 0.0495285	Sterimol/B1: 3.21929	Sterimol/B2: 3.69821	Sterimol/B3: 4.4011
Sterimol/B4: 4.40974	Sterimol/L: 20.3824

Surface and Volume Properties
Accessible surface: 609.604	Positive charged surface: 482.263	Negative charged surface: 127.341	Volume: 326.125
Hydrophobic surface: 494.646	Hydrophilic surface: 114.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00417813
ASINEX-ZINC04968732