MMsINC Database Search


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MMsINC code: MMs03740048

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(C)c1ccccc1-c1cc(nc(N)c1C#N)-c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4667 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -6.37089	SlogP: 4.44045	Reactive groups: 0

Topological Properties
Globularity: 0.0793902	Sterimol/B1: 3.37349	Sterimol/B2: 3.77482	Sterimol/B3: 4.94763
Sterimol/B4: 6.93984	Sterimol/L: 16.5888

Surface and Volume Properties
Accessible surface: 604.88	Positive charged surface: 379.13	Negative charged surface: 219.46	Volume: 333.875
Hydrophobic surface: 447.719	Hydrophilic surface: 157.161

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.