MMsINC Database Search


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MMsINC code: MMs02870074

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

O(C(=O)C1N(C(=O)c2ccc(cc2)-c2ccccc2)C1c1ccccc1)C

InChI:

InChI=1/C23H19NO3/c1-27-23(26)21-20(18-10-6-3-7-11-18)24(21)22(25)19-14-12-17(13-15-19)16-8-4-2-5-9-16/h2-15,20-21H,1H3/t20-,21+,24?/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.557 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -6.17631	SlogP: 4.1878	Reactive groups: 1

Topological Properties
Globularity: 0.0623141	Sterimol/B1: 2.23679	Sterimol/B2: 3.55353	Sterimol/B3: 4.08871
Sterimol/B4: 10.0146	Sterimol/L: 18.5569

Surface and Volume Properties
Accessible surface: 635.794	Positive charged surface: 358.85	Negative charged surface: 267.34	Volume: 353.375
Hydrophobic surface: 575.862	Hydrophilic surface: 59.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.