MMsINC Database Search


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MMsINC code: MMs00521081

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C23H21NO3/c1-27-23(26)21(19-15-9-4-10-16-19)24-22(25)20(17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-16,20-21H,1H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.183 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.41101	SlogP: 3.9445	Reactive groups: 0

Topological Properties
Globularity: 0.150282	Sterimol/B1: 2.18807	Sterimol/B2: 3.42844	Sterimol/B3: 4.79717
Sterimol/B4: 10.584	Sterimol/L: 14.992

Surface and Volume Properties
Accessible surface: 649.122	Positive charged surface: 389.947	Negative charged surface: 259.176	Volume: 358.125
Hydrophobic surface: 604.247	Hydrophilic surface: 44.875

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.