MMsINC Database Search


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MMsINC code: MMs00659422

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

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

InChI:

InChI=1/C24H29N3O2/c1-16(2)27(23(28)19-11-13-20(14-12-19)24(4,5)6)15-21-25-22(26-29-21)18-9-7-17(3)8-10-18/h7-14,16H,15H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=305.959 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -8.13969	SlogP: 5.65972	Reactive groups: 0

Topological Properties
Globularity: 0.0434256	Sterimol/B1: 2.50524	Sterimol/B2: 3.30059	Sterimol/B3: 4.52272
Sterimol/B4: 7.54559	Sterimol/L: 20.483

Surface and Volume Properties
Accessible surface: 690.542	Positive charged surface: 422.654	Negative charged surface: 267.889	Volume: 399.125
Hydrophobic surface: 528.697	Hydrophilic surface: 161.845

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.