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PUBCHEM-ZINC06845450

MMsINC code: MMs03873166

Type: Ionized
Formula: C₁₉H₂₁N₄O₄-

SMILES:

O(CC)c1cc2cc(C#N)c(nc2cc1)NCCCNC(=O)CCC(=O)[O-]

InChI:

InChI=1/C19H22N4O4/c1-2-27-15-4-5-16-13(11-15)10-14(12-20)19(23-16)22-9-3-8-21-17(24)6-7-18(25)26/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,24)(H,22,23)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4231 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.401 g/mol	logS: -3.20413	SlogP: 0.953484	Reactive groups: 0

Topological Properties
Globularity: 0.00655986	Sterimol/B1: 2.37251	Sterimol/B2: 2.39704	Sterimol/B3: 2.51546
Sterimol/B4: 8.35922	Sterimol/L: 23.8345

Surface and Volume Properties
Accessible surface: 696.318	Positive charged surface: 443.61	Negative charged surface: 247.172	Volume: 353.75
Hydrophobic surface: 414.398	Hydrophilic surface: 281.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03873165
PUBCHEM-ZINC06845450