MMsINC Database Search


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MMsINC code: MMs01346538

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1ccccc1Cc1ccccc1)c1c2c(nc(C)c1C)cccc2

InChI:

InChI=1/C25H22N2O/c1-17-18(2)26-23-15-9-7-13-21(23)24(17)25(28)27-22-14-8-6-12-20(22)16-19-10-4-3-5-11-19/h3-15H,16H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.161 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.2202	SlogP: 5.69471	Reactive groups: 0

Topological Properties
Globularity: 0.293347	Sterimol/B1: 2.60372	Sterimol/B2: 4.72141	Sterimol/B3: 5.95707
Sterimol/B4: 7.41407	Sterimol/L: 14.3474

Surface and Volume Properties
Accessible surface: 635.163	Positive charged surface: 354.201	Negative charged surface: 277.621	Volume: 373.125
Hydrophobic surface: 598.826	Hydrophilic surface: 36.337

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.