MMsINC Database Search


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MMsINC code: MMs00722736

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

o1c(ccc1COc1ccc(cc1)C(C)(C)C)C(=O)NCc1ccccc1

InChI:

InChI=1/C23H25NO3/c1-23(2,3)18-9-11-19(12-10-18)26-16-20-13-14-21(27-20)22(25)24-15-17-7-5-4-6-8-17/h4-14H,15-16H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9967 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -7.04126	SlogP: 5.6189	Reactive groups: 0

Topological Properties
Globularity: 0.0505941	Sterimol/B1: 3.42743	Sterimol/B2: 3.76468	Sterimol/B3: 4.34387
Sterimol/B4: 8.60069	Sterimol/L: 18.7103

Surface and Volume Properties
Accessible surface: 698.141	Positive charged surface: 421.944	Negative charged surface: 276.197	Volume: 372.875
Hydrophobic surface: 570.991	Hydrophilic surface: 127.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.