MMsINC Database Search


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MMsINC code: MMs02155046

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(C(=O)N(Cc1ccccc1)c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C23H21NO3/c1-18(25)27-22(20-13-7-3-8-14-20)23(26)24(21-15-9-4-10-16-21)17-19-11-5-2-6-12-19/h2-16,22H,17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.138 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.43231	SlogP: 4.8861	Reactive groups: 0

Topological Properties
Globularity: 0.272369	Sterimol/B1: 2.1467	Sterimol/B2: 2.50135	Sterimol/B3: 7.51752
Sterimol/B4: 9.15631	Sterimol/L: 15.2298

Surface and Volume Properties
Accessible surface: 606.771	Positive charged surface: 335.534	Negative charged surface: 271.238	Volume: 354
Hydrophobic surface: 557.673	Hydrophilic surface: 49.098

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.