MMsINC Database Search


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MMsINC code: MMs01144182

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

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

InChI:

InChI=1/C24H27N3O3/c1-24(2,3)18-11-7-17(8-12-18)23(28)27-15-5-6-20(27)22-25-21(26-30-22)16-9-13-19(29-4)14-10-16/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)=179.664 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -7.61411	SlogP: 5.1155	Reactive groups: 0

Topological Properties
Globularity: 0.0370665	Sterimol/B1: 2.3511	Sterimol/B2: 2.48897	Sterimol/B3: 5.09273
Sterimol/B4: 8.42622	Sterimol/L: 21.5102

Surface and Volume Properties
Accessible surface: 706.168	Positive charged surface: 463.103	Negative charged surface: 243.065	Volume: 397.25
Hydrophobic surface: 581.166	Hydrophilic surface: 125.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.