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MMsINC code: MMs00485196

Type: Ionized
Formula: C₂₅H₂₁N₂O₂-

SMILES:

O=C([O-])CCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22N2O2/c28-24(29)17-16-23-18-27(19-26-23)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18-19H,16-17H2,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.368 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -5.51297	SlogP: 3.71727	Reactive groups: 0

Topological Properties
Globularity: 0.407299	Sterimol/B1: 2.10624	Sterimol/B2: 2.51551	Sterimol/B3: 8.62764
Sterimol/B4: 9.27965	Sterimol/L: 15.4687

Surface and Volume Properties
Accessible surface: 644.489	Positive charged surface: 370.694	Negative charged surface: 273.795	Volume: 385.375
Hydrophobic surface: 527.823	Hydrophilic surface: 116.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00485195
BACHEM-ZINC04899682