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ASINEX-ZINC04169555

MMsINC code: MMs00314396

Type: Ionized
Formula: C₁₉H₂₀N₅O-

SMILES:

O=C(Nc1cc(C)c(cc1)C)C(Cc1ccccc1C)c1nnn[n-]1

InChI:

InChI=1/C19H21N5O/c1-12-8-9-16(10-14(12)3)20-19(25)17(18-21-23-24-22-18)11-15-7-5-4-6-13(15)2/h4-10,17H,11H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2303 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 334.403 g/mol	logS: -4.34882	SlogP: 2.71903	Reactive groups: 0

Topological Properties
Globularity: 0.0624475	Sterimol/B1: 2.208	Sterimol/B2: 2.64524	Sterimol/B3: 4.58078
Sterimol/B4: 8.06465	Sterimol/L: 17.5508

Surface and Volume Properties
Accessible surface: 598.486	Positive charged surface: 290.814	Negative charged surface: 307.672	Volume: 329.625
Hydrophobic surface: 474.477	Hydrophilic surface: 124.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00314395
ASINEX-ZINC04169555