MMsINC Database Search


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MMsINC code: MMs01028180

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C18H18N4O4/c1-3-26-18(25)13-6-8-14(9-7-13)20-16(23)12(2)22-17(24)15-5-4-10-21(15)11-19-22/h4-12H,3H2,1-2H3,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.043 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -3.58687	SlogP: 1.9392	Reactive groups: 0

Topological Properties
Globularity: 0.0379551	Sterimol/B1: 3.64518	Sterimol/B2: 3.81296	Sterimol/B3: 4.29504
Sterimol/B4: 5.27599	Sterimol/L: 20.5079

Surface and Volume Properties
Accessible surface: 637.729	Positive charged surface: 387.341	Negative charged surface: 250.388	Volume: 327.375
Hydrophobic surface: 433.32	Hydrophilic surface: 204.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.