MMsINC Database Search


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MMsINC code: MMs02184174

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

OC=1c2c(N(C(=O)C=1/C(=N\c1cccnc1)/C)c1ccccc1)cccc2

InChI:

InChI=1/C22H17N3O2/c1-15(24-16-8-7-13-23-14-16)20-21(26)18-11-5-6-12-19(18)25(22(20)27)17-9-3-2-4-10-17/h2-14,26H,1H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.079 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -4.61593	SlogP: 4.8216	Reactive groups: 0

Topological Properties
Globularity: 0.0857358	Sterimol/B1: 2.16673	Sterimol/B2: 5.49231	Sterimol/B3: 5.60382
Sterimol/B4: 6.27405	Sterimol/L: 15.9797

Surface and Volume Properties
Accessible surface: 604.06	Positive charged surface: 358.652	Negative charged surface: 245.408	Volume: 339.5
Hydrophobic surface: 526.091	Hydrophilic surface: 77.969

Pharmacophoric Properties
Hydrogen bond donors: 1	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.