MMsINC Database Search


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MMsINC code: MMs03778371

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(NC(C)=C1\C=C/1\c2c(N=C\1)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C21H19N3O/c1-3-15-8-10-17(11-9-15)24-21(25)19(14(2)23-24)12-16-13-22-20-7-5-4-6-18(16)20/h4-13,23H,3H2,1-2H3/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.295 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.49356	SlogP: 4.17367	Reactive groups: 0

Topological Properties
Globularity: 0.0437964	Sterimol/B1: 2.49512	Sterimol/B2: 3.18614	Sterimol/B3: 4.52235
Sterimol/B4: 5.68476	Sterimol/L: 19.6819

Surface and Volume Properties
Accessible surface: 595.67	Positive charged surface: 346.195	Negative charged surface: 249.475	Volume: 329
Hydrophobic surface: 486.049	Hydrophilic surface: 109.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.