MMsINC Database Search


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MMsINC code: MMs01763921

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

o1cccc1C(=O)NCC(=O)N\N=C\1/c2c(N(CCC)C/1=O)cccc2

InChI:

InChI=1/C18H18N4O4/c1-2-9-22-13-7-4-3-6-12(13)16(18(22)25)21-20-15(23)11-19-17(24)14-8-5-10-26-14/h3-8,10H,2,9,11H2,1H3,(H,19,24)(H,20,23)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9794 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -4.53501	SlogP: 1.2865	Reactive groups: 0

Topological Properties
Globularity: 0.0110341	Sterimol/B1: 2.25854	Sterimol/B2: 2.44799	Sterimol/B3: 3.23175
Sterimol/B4: 9.44864	Sterimol/L: 19.7636

Surface and Volume Properties
Accessible surface: 633.872	Positive charged surface: 368.627	Negative charged surface: 265.245	Volume: 327.5
Hydrophobic surface: 450.364	Hydrophilic surface: 183.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.