MMsINC Database Search


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MMsINC code: MMs00162485

Type: Neutral
Formula: C₂₂H₁₅N₃O₂

SMILES:

O=C1N(C(=O)c2c3c1ccc(N)c3ccc2)c1c2c(nccc2)c(cc1)C

InChI:

InChI=1/C22H15N3O2/c1-12-7-10-18(14-6-3-11-24-20(12)14)25-21(26)15-5-2-4-13-17(23)9-8-16(19(13)15)22(25)27/h2-11H,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.369 kcal/mol

Physical Properties
Molecular Weight: 353.381 g/mol	logS: -6.10636	SlogP: 4.07922	Reactive groups: 0

Topological Properties
Globularity: 0.136258	Sterimol/B1: 3.3739	Sterimol/B2: 4.60328	Sterimol/B3: 5.13754
Sterimol/B4: 6.4882	Sterimol/L: 15.8937

Surface and Volume Properties
Accessible surface: 567.997	Positive charged surface: 325.715	Negative charged surface: 229.27	Volume: 326.875
Hydrophobic surface: 453.044	Hydrophilic surface: 114.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.