MMsINC Database Search


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MMsINC code: MMs00990478

Type: Neutral
Formula: C₂₃H₃₁NO₃

SMILES:

O1c2c(NC1c1cccc(OC)c1OC)cc(cc2C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C23H31NO3/c1-22(2,3)14-12-16(23(4,5)6)20-17(13-14)24-21(27-20)15-10-9-11-18(25-7)19(15)26-8/h9-13,21,24H,1-8H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.201 kcal/mol

Physical Properties
Molecular Weight: 369.505 g/mol	logS: -6.85566	SlogP: 5.8974	Reactive groups: 0

Topological Properties
Globularity: 0.127519	Sterimol/B1: 2.3029	Sterimol/B2: 3.58435	Sterimol/B3: 6.12726
Sterimol/B4: 7.13964	Sterimol/L: 17.2929

Surface and Volume Properties
Accessible surface: 658.762	Positive charged surface: 484.934	Negative charged surface: 173.828	Volume: 386.125
Hydrophobic surface: 521.207	Hydrophilic surface: 137.555

Pharmacophoric Properties
Hydrogen bond donors: 1	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.