MMsINC Database Search


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MMsINC code: MMs03217796

Type: Neutral
Formula: C₂₅H₂₁NO

SMILES:

OC(C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccncc1

InChI:

InChI=1/C25H21NO/c27-25(22-14-8-3-9-15-22,23-16-18-26-19-17-23)24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-19,24,27H/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.574 kcal/mol

Physical Properties
Molecular Weight: 351.449 g/mol	logS: -5.13749	SlogP: 5.4611	Reactive groups: 0

Topological Properties
Globularity: 0.31327	Sterimol/B1: 3.85855	Sterimol/B2: 3.9854	Sterimol/B3: 4.30661
Sterimol/B4: 7.32815	Sterimol/L: 13.1959

Surface and Volume Properties
Accessible surface: 584.969	Positive charged surface: 369.225	Negative charged surface: 215.743	Volume: 357.25
Hydrophobic surface: 558.858	Hydrophilic surface: 26.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.