MMsINC Database Search


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MMsINC code: MMs01186074

Type: Ionized
Formula: C₁₈H₁₈N₃O₄-

SMILES:

o1cccc1Cn1c2c(nc1CNC(=O)C(C)C)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C18H19N3O4/c1-11(2)17(22)19-9-16-20-14-8-12(18(23)24)5-6-15(14)21(16)10-13-4-3-7-25-13/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9053 kcal/mol

Physical Properties
Molecular Weight: 340.359 g/mol	logS: -3.83676	SlogP: 1.8461	Reactive groups: 0

Topological Properties
Globularity: 0.104607	Sterimol/B1: 3.73183	Sterimol/B2: 4.03502	Sterimol/B3: 4.16226
Sterimol/B4: 5.05533	Sterimol/L: 16.2883

Surface and Volume Properties
Accessible surface: 560.484	Positive charged surface: 304.509	Negative charged surface: 255.975	Volume: 320.5
Hydrophobic surface: 354.36	Hydrophilic surface: 206.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01186073
COMGENEX-ZINC06690623