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NCID-ZINC05848695

MMsINC code: MMs02507297

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O=C(NC(C(CC)C)C(=O)[O-])c1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C20H20N2O3/c1-3-12(2)18(20(24)25)22-19(23)17-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)17/h4-12,18H,3H2,1-2H3,(H,22,23)(H,24,25)/p-1/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3851 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -5.46849	SlogP: 2.2824	Reactive groups: 0

Topological Properties
Globularity: 0.0881814	Sterimol/B1: 3.06703	Sterimol/B2: 4.57623	Sterimol/B3: 5.73254
Sterimol/B4: 6.61319	Sterimol/L: 14.2001

Surface and Volume Properties
Accessible surface: 561.154	Positive charged surface: 299.697	Negative charged surface: 253.723	Volume: 327.125
Hydrophobic surface: 402.683	Hydrophilic surface: 158.471

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

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Parent related molecule:

MMs02507296
NCID-ZINC05848695