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ASINEX-ZINC04169568

MMsINC code: MMs00314418

Type: Ionized
Formula: C₂₀H₂₂N₅O-

SMILES:

O=C(Nc1cccc(C)c1C)C(Cc1ccc(cc1)CC)c1nnn[n-]1

InChI:

InChI=1/C20H23N5O/c1-4-15-8-10-16(11-9-15)12-17(19-22-24-25-23-19)20(26)21-18-7-5-6-13(2)14(18)3/h5-11,17H,4,12H2,1-3H3,(H2,21,22,23,24,25,26)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7623 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.43 g/mol	logS: -4.55059	SlogP: 2.97298	Reactive groups: 0

Topological Properties
Globularity: 0.0529699	Sterimol/B1: 3.16974	Sterimol/B2: 4.51085	Sterimol/B3: 5.00339
Sterimol/B4: 5.32562	Sterimol/L: 19.5829

Surface and Volume Properties
Accessible surface: 624.63	Positive charged surface: 335.817	Negative charged surface: 288.812	Volume: 347.5
Hydrophobic surface: 488.224	Hydrophilic surface: 136.406

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:

MMs00314417
ASINEX-ZINC04169568