MMsINC Database Search


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MMsINC code: MMs00731958

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

o1nc(nc1CN(C(=O)c1ccccc1-c1ccccc1)C(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C26H25N3O2/c1-18(2)29(17-24-27-25(28-31-24)21-15-13-19(3)14-16-21)26(30)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-16,18H,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.128 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -8.54649	SlogP: 6.02922	Reactive groups: 0

Topological Properties
Globularity: 0.310408	Sterimol/B1: 4.90644	Sterimol/B2: 5.38474	Sterimol/B3: 6.3484
Sterimol/B4: 6.56216	Sterimol/L: 16.1786

Surface and Volume Properties
Accessible surface: 653.14	Positive charged surface: 387.413	Negative charged surface: 264.204	Volume: 412.25
Hydrophobic surface: 566.199	Hydrophilic surface: 86.941

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: 1

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Ions/Tautomers related molecules: no related molecules available.