MMsINC Database Search


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MMsINC code: MMs00337757

Type: Ionized
Formula: C₁₇H₂₃N₂O₄+

SMILES:

O=C1C(C(=O)C)C(N(CCC[NH2+]CCO)C1=O)c1ccccc1

InChI:

InChI=1/C17H22N2O4/c1-12(21)14-15(13-6-3-2-4-7-13)19(17(23)16(14)22)10-5-8-18-9-11-20/h2-4,6-7,14-15,18,20H,5,8-11H2,1H3/p+1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.776 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -1.74218	SlogP: -0.6145	Reactive groups: 0

Topological Properties
Globularity: 0.103119	Sterimol/B1: 2.92844	Sterimol/B2: 4.85103	Sterimol/B3: 5.0178
Sterimol/B4: 6.64922	Sterimol/L: 16.1334

Surface and Volume Properties
Accessible surface: 581.385	Positive charged surface: 394.434	Negative charged surface: 186.951	Volume: 313.5
Hydrophobic surface: 397.165	Hydrophilic surface: 184.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00337750
ASINEX-ZINC04453669