MMsINC Database Search


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MMsINC code: MMs02817376

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

OC(C(=O)N(Cc1ccncc1)CC=C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N2O2/c1-2-17-25(18-19-13-15-24-16-14-19)22(26)23(27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h2-16,27H,1,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.801 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -3.99637	SlogP: 4.1102	Reactive groups: 0

Topological Properties
Globularity: 0.168543	Sterimol/B1: 2.28973	Sterimol/B2: 3.05586	Sterimol/B3: 4.43505
Sterimol/B4: 10.2763	Sterimol/L: 13.8698

Surface and Volume Properties
Accessible surface: 582.293	Positive charged surface: 387.157	Negative charged surface: 195.136	Volume: 358.5
Hydrophobic surface: 498.93	Hydrophilic surface: 83.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.