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NANOSIN-ZINC04661564

MMsINC code: MMs02209122

Type: Neutral
Formula: C₁₉H₂₂N₄O₅

SMILES:

o1cccc1\C=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)\C(=O)NCCCN(C)C

InChI:

InChI=1/C19H22N4O5/c1-22(2)11-4-10-20-19(25)17(13-16-5-3-12-28-16)21-18(24)14-6-8-15(9-7-14)23(26)27/h3,5-9,12-13H,4,10-11H2,1-2H3,(H,20,25)(H,21,24)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8323 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 386.408 g/mol	logS: -4.68431	SlogP: 2.0266	Reactive groups: 0

Topological Properties
Globularity: 0.0436218	Sterimol/B1: 2.24721	Sterimol/B2: 3.61282	Sterimol/B3: 3.69884
Sterimol/B4: 11.2757	Sterimol/L: 18.1048

Surface and Volume Properties
Accessible surface: 677.208	Positive charged surface: 416.889	Negative charged surface: 260.319	Volume: 359.125
Hydrophobic surface: 529.777	Hydrophilic surface: 147.431

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02209123
NANOSIN-ZINC04661564