MMsINC Database Search


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MMsINC code: MMs00975673

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

O(C)c1ccc(-n2nc(c3c2c2cc(ccc2nc3)C)-c2ccc(cc2)CC)cc1

InChI:

InChI=1/C26H23N3O/c1-4-18-6-8-19(9-7-18)25-23-16-27-24-14-5-17(2)15-22(24)26(23)29(28-25)20-10-12-21(30-3)13-11-20/h5-16H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.983 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -7.88263	SlogP: 6.12009	Reactive groups: 0

Topological Properties
Globularity: 0.0312567	Sterimol/B1: 2.7215	Sterimol/B2: 3.81153	Sterimol/B3: 5.44711
Sterimol/B4: 8.07197	Sterimol/L: 18.1996

Surface and Volume Properties
Accessible surface: 674.954	Positive charged surface: 429.594	Negative charged surface: 236.898	Volume: 394.5
Hydrophobic surface: 605.262	Hydrophilic surface: 69.692

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: 0

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Ions/Tautomers related molecules: no related molecules available.