MMsINC Database Search


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MMsINC code: MMs00658417

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(C)c1ccc(cc1)C(NC(=O)Cc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H23NO3/c1-26-20-12-8-17(9-13-20)16-22(25)24-23(18-6-4-3-5-7-18)19-10-14-21(27-2)15-11-19/h3-15,23H,16H2,1-2H3,(H,24,25)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.334 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.22904	SlogP: 4.24757	Reactive groups: 0

Topological Properties
Globularity: 0.0882376	Sterimol/B1: 3.34094	Sterimol/B2: 3.56923	Sterimol/B3: 4.65699
Sterimol/B4: 8.15468	Sterimol/L: 19.6458

Surface and Volume Properties
Accessible surface: 668.424	Positive charged surface: 446.642	Negative charged surface: 221.782	Volume: 367.125
Hydrophobic surface: 621.033	Hydrophilic surface: 47.391

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.