MMsINC Database Search


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MMsINC code: MMs02548759

Type: Ionized
Formula: C₂₅H₂₁N₂O₂-

SMILES:

O=C([O-])CCc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22N2O2/c28-24(29)17-16-23-26-18-19-27(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)=109.069 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -5.19187	SlogP: 3.71727	Reactive groups: 0

Topological Properties
Globularity: 0.468111	Sterimol/B1: 4.75697	Sterimol/B2: 5.07729	Sterimol/B3: 6.17412
Sterimol/B4: 7.56408	Sterimol/L: 14.6852

Surface and Volume Properties
Accessible surface: 606.376	Positive charged surface: 351.229	Negative charged surface: 255.146	Volume: 387.25
Hydrophobic surface: 501.372	Hydrophilic surface: 105.004

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

search links for this molecule:

Parent related molecule:

MMs02548758
OAKWOOD-ZINC04243574