MMsINC Database Search


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MMsINC code: MMs00975709

Type: Neutral
Formula: C₂₆H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nn(c2c1cnc1c2cc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C26H23N3O2/c1-16-5-9-19(10-6-16)29-26-20-13-17(2)7-11-22(20)27-15-21(26)25(28-29)18-8-12-23(30-3)24(14-18)31-4/h5-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.835 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -7.41779	SlogP: 5.87474	Reactive groups: 0

Topological Properties
Globularity: 0.0402142	Sterimol/B1: 2.24522	Sterimol/B2: 2.83368	Sterimol/B3: 4.27198
Sterimol/B4: 10.4187	Sterimol/L: 17.9367

Surface and Volume Properties
Accessible surface: 691.641	Positive charged surface: 460.637	Negative charged surface: 220.209	Volume: 404.25
Hydrophobic surface: 637.101	Hydrophilic surface: 54.54

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.