MMsINC Database Search


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MMsINC code: MMs00625519

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

O=C1N(CCc2ccccc2)C(=Nc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H20N2O/c1-17-11-13-19(14-12-17)22-24-21-10-6-5-9-20(21)23(26)25(22)16-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8201 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -6.15665	SlogP: 4.77179	Reactive groups: 0

Topological Properties
Globularity: 0.0597674	Sterimol/B1: 2.45086	Sterimol/B2: 3.42753	Sterimol/B3: 3.45101
Sterimol/B4: 10.6812	Sterimol/L: 15.6913

Surface and Volume Properties
Accessible surface: 601.521	Positive charged surface: 348.128	Negative charged surface: 253.394	Volume: 346.125
Hydrophobic surface: 563.688	Hydrophilic surface: 37.833

Pharmacophoric Properties
Hydrogen bond donors: 0	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.