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AURORAFEINCHEMIE-ZINC02239637

MMsINC code: MMs00452159

Type: Ionized
Formula: C₁₇H₂₂N₃O₄-

SMILES:

O=C1N(CCC1)CCCNC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H23N3O4/c21-15-8-4-10-20(15)11-5-9-18-17(24)19-14(16(22)23)12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,22,23)(H2,18,19,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.86837 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -2.19087	SlogP: -0.34073	Reactive groups: 1

Topological Properties
Globularity: 0.0688881	Sterimol/B1: 2.35939	Sterimol/B2: 2.93251	Sterimol/B3: 4.48261
Sterimol/B4: 8.62696	Sterimol/L: 16.4226

Surface and Volume Properties
Accessible surface: 606.066	Positive charged surface: 393.32	Negative charged surface: 212.746	Volume: 322.125
Hydrophobic surface: 435.739	Hydrophilic surface: 170.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

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Parent related molecule:

MMs00452158
AURORAFEINCHEMIE-ZINC02239637