MMsINC Database Search


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MMsINC code: MMs00998972

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O1c2c(C3N(N=C(C3)c3ccncc3)C1c1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H19N3O/c1-15-6-8-17(9-7-15)22-25-20(18-4-2-3-5-21(18)26-22)14-19(24-25)16-10-12-23-13-11-16/h2-13,20,22H,14H2,1H3/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.168 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -4.41972	SlogP: 4.82332	Reactive groups: 0

Topological Properties
Globularity: 0.0791692	Sterimol/B1: 2.70173	Sterimol/B2: 4.27467	Sterimol/B3: 6.29903
Sterimol/B4: 7.54363	Sterimol/L: 14.6347

Surface and Volume Properties
Accessible surface: 600.922	Positive charged surface: 385.253	Negative charged surface: 215.669	Volume: 336.25
Hydrophobic surface: 563.528	Hydrophilic surface: 37.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.