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ASINEX-ZINC04981469

MMsINC code: MMs00421252

Type: Ionized
Formula: C₁₉H₂₃N₄O₅+

SMILES:

o1cccc1CNC(=O)C[NH+]1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1

InChI:

InChI=1/C19H22N4O5/c24-18(20-12-17-2-1-11-28-17)13-22-9-7-15(8-10-22)21-19(25)14-3-5-16(6-4-14)23(26)27/h1-6,11,15H,7-10,12-13H2,(H,20,24)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7278 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -4.43916	SlogP: 0.5477	Reactive groups: 0

Topological Properties
Globularity: 0.0438342	Sterimol/B1: 2.97319	Sterimol/B2: 3.0225	Sterimol/B3: 4.62086
Sterimol/B4: 6.15949	Sterimol/L: 22.6831

Surface and Volume Properties
Accessible surface: 677.691	Positive charged surface: 395.105	Negative charged surface: 282.585	Volume: 360.125
Hydrophobic surface: 481.233	Hydrophilic surface: 196.458

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00421251
ASINEX-ZINC04981469