MMsINC Database Search


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MMsINC code: MMs00699793

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(C)c1cc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C(C)(C)C)ccc1

InChI:

InChI=1/C26H25N3O/c1-17(30)19-8-7-9-21(16-19)27-25-22-10-5-6-11-23(22)28-24(29-25)18-12-14-20(15-13-18)26(2,3)4/h5-16H,1-4H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.812 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -9.08351	SlogP: 6.5405	Reactive groups: 0

Topological Properties
Globularity: 0.0429655	Sterimol/B1: 1.97628	Sterimol/B2: 3.19083	Sterimol/B3: 4.04901
Sterimol/B4: 13.4709	Sterimol/L: 16.1266

Surface and Volume Properties
Accessible surface: 686.568	Positive charged surface: 398.211	Negative charged surface: 276.97	Volume: 403.125
Hydrophobic surface: 555.244	Hydrophilic surface: 131.324

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.