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MMsINC code: MMs01061592

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O=C1N(Cc2ccccc2)C(C(O)=O)=C(c2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H21NO3/c1-16-12-13-19(14-17(16)2)22-20-10-6-7-11-21(20)24(27)26(23(22)25(28)29)15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.98 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -6.60786	SlogP: 4.88713	Reactive groups: 0

Topological Properties
Globularity: 0.132471	Sterimol/B1: 3.11347	Sterimol/B2: 3.8996	Sterimol/B3: 5.00521
Sterimol/B4: 8.56379	Sterimol/L: 15.7701

Surface and Volume Properties
Accessible surface: 618.43	Positive charged surface: 371.512	Negative charged surface: 246.919	Volume: 373.125
Hydrophobic surface: 537.709	Hydrophilic surface: 80.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01061593
CHEMDIV-ZINC06916988