MMsINC Database Search


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MMsINC code: MMs02891240

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O(C)c1ccc(-n2c3CC(CC(=O)c3cc2-c2ccc(cc2)C)C)cc1

InChI:

InChI=1/C23H23NO2/c1-15-4-6-17(7-5-15)21-14-20-22(12-16(2)13-23(20)25)24(21)18-8-10-19(26-3)11-9-18/h4-11,14,16H,12-13H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.309 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.70606	SlogP: 5.22629	Reactive groups: 0

Topological Properties
Globularity: 0.0605828	Sterimol/B1: 2.90529	Sterimol/B2: 3.80725	Sterimol/B3: 4.18807
Sterimol/B4: 9.84741	Sterimol/L: 15.7982

Surface and Volume Properties
Accessible surface: 613.144	Positive charged surface: 398.312	Negative charged surface: 214.832	Volume: 350.125
Hydrophobic surface: 530.921	Hydrophilic surface: 82.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.