MMsINC Database Search


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MMsINC code: MMs00071547

Type: Ionized
Formula: C₁₈H₂₄N₃O₃+

SMILES:

OC1=C(C(=O)C)C(N(CCN2CC[NH2+]CC2)C1=O)c1ccccc1

InChI:

InChI=1/C18H23N3O3/c1-13(22)15-16(14-5-3-2-4-6-14)21(18(24)17(15)23)12-11-20-9-7-19-8-10-20/h2-6,16,19,23H,7-12H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4709 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -1.89134	SlogP: -0.0545	Reactive groups: 1

Topological Properties
Globularity: 0.139343	Sterimol/B1: 2.37163	Sterimol/B2: 5.39984	Sterimol/B3: 5.76945
Sterimol/B4: 5.8317	Sterimol/L: 15.4441

Surface and Volume Properties
Accessible surface: 580.022	Positive charged surface: 424.054	Negative charged surface: 155.968	Volume: 327.5
Hydrophobic surface: 405.197	Hydrophilic surface: 174.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00071543
ASINEX-ZINC00082845