MMsINC Database Search


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MMsINC code: MMs00267855

Type: Ionized
Formula: C₁₅H₂₀N₃O₃+

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCC[NH2+]CC)cccc2

InChI:

InChI=1/C15H19N3O3/c1-3-16-8-9-17-14(20)12-13(19)10-6-4-5-7-11(10)18(2)15(12)21/h4-7,16,19H,3,8-9H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2673 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -2.0352	SlogP: -0.3684	Reactive groups: 0

Topological Properties
Globularity: 0.0310331	Sterimol/B1: 2.745	Sterimol/B2: 3.96137	Sterimol/B3: 4.23596
Sterimol/B4: 5.38859	Sterimol/L: 17.8006

Surface and Volume Properties
Accessible surface: 542.434	Positive charged surface: 403.333	Negative charged surface: 139.101	Volume: 282.625
Hydrophobic surface: 395.994	Hydrophilic surface: 146.44

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:

MMs00267854
ASINEX-ZINC02291833