MMsINC Database Search


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MMsINC code: MMs00724381

Type: Ionized
Formula: C₂₀H₂₅N₄O₄+

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C20H24N4O4/c1-3-28-19-9-4-15(14-18(19)24(26)27)20(25)21-16-5-7-17(8-6-16)23-12-10-22(2)11-13-23/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.351 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -4.47244	SlogP: 1.5805	Reactive groups: 0

Topological Properties
Globularity: 0.0231981	Sterimol/B1: 2.92989	Sterimol/B2: 3.5994	Sterimol/B3: 3.93872
Sterimol/B4: 5.87263	Sterimol/L: 22.3256

Surface and Volume Properties
Accessible surface: 688.969	Positive charged surface: 464.762	Negative charged surface: 224.208	Volume: 370.5
Hydrophobic surface: 485.868	Hydrophilic surface: 203.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00724380
CHEMBRIDGE-ZINC02840824