MMsINC Database Search


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MMsINC code: MMs01602662

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1C)C)c1c2nc3c(nc2ccc1)cccc3

InChI:

InChI=1/C21H17N3O/c1-13-10-11-16(14(2)12-13)24-21(25)15-6-5-9-19-20(15)23-18-8-4-3-7-17(18)22-19/h3-12H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.594 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.10394	SlogP: 4.65214	Reactive groups: 0

Topological Properties
Globularity: 0.0184395	Sterimol/B1: 2.88022	Sterimol/B2: 3.16943	Sterimol/B3: 3.28107
Sterimol/B4: 8.27212	Sterimol/L: 17.2315

Surface and Volume Properties
Accessible surface: 593.712	Positive charged surface: 343.524	Negative charged surface: 250.188	Volume: 321.625
Hydrophobic surface: 518.258	Hydrophilic surface: 75.454

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.