MMsINC Database Search


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MMsINC code: MMs02153597

Type: Neutral
Formula: C₂₁H₁₈N₄O₄

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc[nH]c12)c1cccc(C(OC)=O)c1C

InChI:

InChI=1/C21H18N4O4/c1-13-15(20(27)29-2)9-6-10-16(13)25-18-17(22-12-23-18)19(26)24(21(25)28)11-14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3766 kcal/mol

Physical Properties
Molecular Weight: 390.399 g/mol	logS: -4.92828	SlogP: 3.68522	Reactive groups: 0

Topological Properties
Globularity: 0.156736	Sterimol/B1: 3.1854	Sterimol/B2: 5.13969	Sterimol/B3: 5.37438
Sterimol/B4: 6.73701	Sterimol/L: 15.8292

Surface and Volume Properties
Accessible surface: 619.595	Positive charged surface: 414.536	Negative charged surface: 205.06	Volume: 355.125
Hydrophobic surface: 491.839	Hydrophilic surface: 127.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.