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ASINEX-ZINC04983592

MMsINC code: MMs00421951

Type: Ionized
Formula: C₂₁H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1n(ccc1)C

InChI:

InChI=1/C21H26N4O3/c1-24-10-5-8-18(24)16-19(23-20(26)17-6-3-2-4-7-17)21(27)22-9-11-25-12-14-28-15-13-25/h2-8,10,16H,9,11-15H2,1H3,(H,22,27)(H,23,26)/p+1/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2289 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -2.69798	SlogP: 0.1865	Reactive groups: 0

Topological Properties
Globularity: 0.0646148	Sterimol/B1: 2.5194	Sterimol/B2: 2.589	Sterimol/B3: 4.37138
Sterimol/B4: 9.99017	Sterimol/L: 17.956

Surface and Volume Properties
Accessible surface: 681.44	Positive charged surface: 480.73	Negative charged surface: 200.709	Volume: 383.75
Hydrophobic surface: 558.912	Hydrophilic surface: 122.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00421950
ASINEX-ZINC04983592