MMsINC Database Search


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MMsINC code: MMs00884488

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O(C)c1cc2C3=NN=C(C3=CN(c2cc1OC)Cc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C26H23N3O2/c1-17-8-7-9-18(12-17)15-29-16-21-25(19-10-5-4-6-11-19)27-28-26(21)20-13-23(30-2)24(31-3)14-22(20)29/h4-14,16H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.671 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -6.94033	SlogP: 5.38972	Reactive groups: 0

Topological Properties
Globularity: 0.0880554	Sterimol/B1: 2.36349	Sterimol/B2: 2.52691	Sterimol/B3: 5.00232
Sterimol/B4: 11.1142	Sterimol/L: 16.683

Surface and Volume Properties
Accessible surface: 683.111	Positive charged surface: 430.935	Negative charged surface: 252.177	Volume: 402
Hydrophobic surface: 598.314	Hydrophilic surface: 84.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.