MMsINC Database Search


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MMsINC code: MMs01149242

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

o1cccc1C(=O)NCc1c2c(ccnc2)c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O2/c1-15-4-6-16(7-5-15)18-9-8-17(20-14-23-11-10-19(18)20)13-24-22(25)21-3-2-12-26-21/h2-12,14H,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.062 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.57052	SlogP: 4.99962	Reactive groups: 0

Topological Properties
Globularity: 0.0871777	Sterimol/B1: 3.19546	Sterimol/B2: 3.98512	Sterimol/B3: 4.83035
Sterimol/B4: 5.62315	Sterimol/L: 19.1225

Surface and Volume Properties
Accessible surface: 617.131	Positive charged surface: 351.417	Negative charged surface: 253.049	Volume: 336
Hydrophobic surface: 541.98	Hydrophilic surface: 75.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.