MMsINC Database Search


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MMsINC code: MMs01163252

Type: Neutral
Formula: C₂₄H₂₇N₃O₂

SMILES:

o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)C(C)(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C24H27N3O2/c1-16-7-9-17(10-8-16)21-25-22(29-26-21)20-6-5-15-27(20)23(28)18-11-13-19(14-12-18)24(2,3)4/h7-14,20H,5-6,15H2,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.343 kcal/mol

Physical Properties
Molecular Weight: 389.499 g/mol	logS: -8.03765	SlogP: 5.41532	Reactive groups: 0

Topological Properties
Globularity: 0.0490035	Sterimol/B1: 2.48519	Sterimol/B2: 3.6648	Sterimol/B3: 3.82671
Sterimol/B4: 8.37864	Sterimol/L: 20.8415

Surface and Volume Properties
Accessible surface: 698.338	Positive charged surface: 432.734	Negative charged surface: 265.604	Volume: 390.875
Hydrophobic surface: 579.419	Hydrophilic surface: 118.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.