MMsINC Database Search


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MMsINC code: MMs03751472

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

Oc1cc(ccc1)C(Nc1ncccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H19N3O/c1-14-20(17-9-2-3-10-18(17)23-14)21(15-7-6-8-16(25)13-15)24-19-11-4-5-12-22-19/h2-13,21,23,25H,1H3,(H,22,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5928 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.0116	SlogP: 4.87392	Reactive groups: 0

Topological Properties
Globularity: 0.386609	Sterimol/B1: 2.38207	Sterimol/B2: 5.60913	Sterimol/B3: 6.38873
Sterimol/B4: 8.36165	Sterimol/L: 14.2945

Surface and Volume Properties
Accessible surface: 579.679	Positive charged surface: 344.534	Negative charged surface: 231.926	Volume: 330.125
Hydrophobic surface: 471.807	Hydrophilic surface: 107.872

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.