MMsINC Database Search


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MMsINC code: MMs00258407

Type: Ionized
Formula: C₁₅H₂₀N₃O₄+

SMILES:

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

InChI:

InChI=1/C15H19N3O4/c1-18-11-5-3-2-4-10(11)13(20)12(15(18)22)14(21)17-7-6-16-8-9-19/h2-5,16,19-20H,6-9H2,1H3,(H,17,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6492 kcal/mol

Physical Properties
Molecular Weight: 306.342 g/mol	logS: -1.50545	SlogP: -1.396	Reactive groups: 0

Topological Properties
Globularity: 0.0299519	Sterimol/B1: 2.30698	Sterimol/B2: 3.09785	Sterimol/B3: 3.44075
Sterimol/B4: 7.37097	Sterimol/L: 17.6126

Surface and Volume Properties
Accessible surface: 553.584	Positive charged surface: 425.19	Negative charged surface: 128.394	Volume: 287.625
Hydrophobic surface: 389.232	Hydrophilic surface: 164.352

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00258406
ASINEX-ZINC01814752