MMsINC Database Search


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MMsINC code: MMs01001238

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O1c2c(C3N(N=C(C3)c3ccccc3O)C1c1ccc(O)cc1)cccc2

InChI:

InChI=1/C22H18N2O3/c25-15-11-9-14(10-12-15)22-24-19(17-6-2-4-8-21(17)27-22)13-18(23-24)16-5-1-3-7-20(16)26/h1-12,19,22,25-26H,13H2/t19-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.767 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -4.48004	SlogP: 4.5311	Reactive groups: 0

Topological Properties
Globularity: 0.110835	Sterimol/B1: 2.36957	Sterimol/B2: 2.82515	Sterimol/B3: 4.38541
Sterimol/B4: 9.35295	Sterimol/L: 16.0089

Surface and Volume Properties
Accessible surface: 602.778	Positive charged surface: 362.133	Negative charged surface: 240.645	Volume: 338.5
Hydrophobic surface: 489.454	Hydrophilic surface: 113.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.