MMsINC Database Search


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MMsINC code: MMs01179151

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

o1c2c(cc1CN(C(C)c1ccccc1)C(=O)c1ncccc1)cccc2

InChI:

InChI=1/C23H20N2O2/c1-17(18-9-3-2-4-10-18)25(23(26)21-12-7-8-14-24-21)16-20-15-19-11-5-6-13-22(19)27-20/h2-15,17H,16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.396 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.78106	SlogP: 5.5933	Reactive groups: 0

Topological Properties
Globularity: 0.278799	Sterimol/B1: 2.21629	Sterimol/B2: 4.92182	Sterimol/B3: 5.14538
Sterimol/B4: 7.38105	Sterimol/L: 14.6137

Surface and Volume Properties
Accessible surface: 571.531	Positive charged surface: 346.445	Negative charged surface: 222.138	Volume: 347.125
Hydrophobic surface: 510.699	Hydrophilic surface: 60.832

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.