MMsINC Database Search


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MMsINC code: MMs01164964

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C26H25N3O/c1-18-14-15-22(16-19(18)2)24-17-25(29(28-24)23-12-8-5-9-13-23)26(30)27-20(3)21-10-6-4-7-11-21/h4-17,20H,1-3H3,(H,27,30)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.941 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -7.27597	SlogP: 5.74264	Reactive groups: 0

Topological Properties
Globularity: 0.0459354	Sterimol/B1: 3.28457	Sterimol/B2: 3.7004	Sterimol/B3: 3.72103
Sterimol/B4: 11.4812	Sterimol/L: 17.454

Surface and Volume Properties
Accessible surface: 708.226	Positive charged surface: 397.763	Negative charged surface: 310.463	Volume: 404.375
Hydrophobic surface: 648.109	Hydrophilic surface: 60.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.