MMsINC Database Search


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MMsINC code: MMs02840471

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O(c1cc(ccc1)C(OC(=O)C1C(C)(C)C1C=C(C)C)C#N)c1ccccc1

InChI:

InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.184 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -6.60463	SlogP: 5.92068	Reactive groups: 0

Topological Properties
Globularity: 0.0494605	Sterimol/B1: 2.38193	Sterimol/B2: 5.11155	Sterimol/B3: 5.73842
Sterimol/B4: 5.82931	Sterimol/L: 21.2885

Surface and Volume Properties
Accessible surface: 714.702	Positive charged surface: 404.243	Negative charged surface: 310.459	Volume: 388.625
Hydrophobic surface: 622.037	Hydrophilic surface: 92.665

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.