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MMsINC code: MMs01561309

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C/Nc1cc(C)c(cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C25H22N2O2/c1-16-7-6-8-20(13-16)27-24(28)22-10-5-4-9-21(22)23(25(27)29)15-26-19-12-11-17(2)18(3)14-19/h4-15,26H,1-3H3/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.154 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.05331	SlogP: 5.25186	Reactive groups: 0

Topological Properties
Globularity: 0.0453927	Sterimol/B1: 2.19587	Sterimol/B2: 2.80921	Sterimol/B3: 5.65788
Sterimol/B4: 10.3314	Sterimol/L: 17.3496

Surface and Volume Properties
Accessible surface: 669.145	Positive charged surface: 368.689	Negative charged surface: 300.456	Volume: 380.875
Hydrophobic surface: 615.034	Hydrophilic surface: 54.111

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

MMs01561310
ENAMINE-ZINC04871789