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MMsINC code: MMs01169023

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

o1c2cc(n(c2cc1C)Cc1cc([N+](=O)[O-])ccc1)C(=O)N1CCN(CC1)CC

InChI:

InChI=1/C21H24N4O4/c1-3-22-7-9-23(10-8-22)21(26)19-13-20-18(11-15(2)29-20)24(19)14-16-5-4-6-17(12-16)25(27)28/h4-6,11-13H,3,7-10,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.206 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -4.57476	SlogP: 3.54332	Reactive groups: 0

Topological Properties
Globularity: 0.162555	Sterimol/B1: 2.22967	Sterimol/B2: 4.13103	Sterimol/B3: 6.23223
Sterimol/B4: 8.69207	Sterimol/L: 15.4955

Surface and Volume Properties
Accessible surface: 629.234	Positive charged surface: 390.642	Negative charged surface: 238.592	Volume: 370.25
Hydrophobic surface: 489.678	Hydrophilic surface: 139.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01169024
COMGENEX-ZINC04920696