MMsINC Database Search


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MMsINC code: MMs01744971

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(c1cccc(C)c1C)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1793 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.2903	SlogP: 5.10094	Reactive groups: 0

Topological Properties
Globularity: 0.159356	Sterimol/B1: 2.33093	Sterimol/B2: 5.07959	Sterimol/B3: 6.08756
Sterimol/B4: 7.74616	Sterimol/L: 14.1198

Surface and Volume Properties
Accessible surface: 568.705	Positive charged surface: 350.869	Negative charged surface: 208.833	Volume: 323.625
Hydrophobic surface: 528.492	Hydrophilic surface: 40.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.