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AURORAFEINCHEMIE-ZINC02338641

MMsINC code: MMs00452623

Type: Ionized
Formula: C₁₉H₂₂N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C19H23N3O4/c1-12(19(25)26)21-17(23)14-8-6-13(7-9-14)10-22-11-20-16-5-3-2-4-15(16)18(22)24/h2-5,11-14H,6-10H2,1H3,(H,21,23)(H,25,26)/p-1/t12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7371 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -3.52654	SlogP: 0.8632	Reactive groups: 0

Topological Properties
Globularity: 0.0691235	Sterimol/B1: 3.57306	Sterimol/B2: 4.61233	Sterimol/B3: 4.74416
Sterimol/B4: 5.01631	Sterimol/L: 18.5151

Surface and Volume Properties
Accessible surface: 612.406	Positive charged surface: 384.55	Negative charged surface: 227.857	Volume: 339.25
Hydrophobic surface: 418.383	Hydrophilic surface: 194.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00452622
AURORAFEINCHEMIE-ZINC02338641