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MMsINC code: MMs02383222

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O(CC)c1ccc(cc1)Cc1nc2cc([N+](=O)[O-])ccc2n1CCN(CC)CC

InChI:

InChI=1/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7165 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -5.05347	SlogP: 4.54217	Reactive groups: 0

Topological Properties
Globularity: 0.16834	Sterimol/B1: 2.21178	Sterimol/B2: 3.97706	Sterimol/B3: 5.09918
Sterimol/B4: 11.1069	Sterimol/L: 17.197

Surface and Volume Properties
Accessible surface: 671.809	Positive charged surface: 413.879	Negative charged surface: 257.93	Volume: 391.125
Hydrophobic surface: 499.748	Hydrophilic surface: 172.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02383223
NCID-ZINC04215955