MMsINC Database Search


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MMsINC code: MMs00012913

Type: Neutral
Formula: C₂₅H₁₇NO

SMILES:

o1c2cc(ccc2nc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H17NO/c1-3-7-18(8-4-1)20-11-13-21(14-12-20)25-26-23-16-15-22(17-24(23)27-25)19-9-5-2-6-10-19/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.226 kcal/mol

Physical Properties
Molecular Weight: 347.417 g/mol	logS: -9.55331	SlogP: 6.8288	Reactive groups: 0

Topological Properties
Globularity: 2.19179e-07	Sterimol/B1: 2.09969	Sterimol/B2: 2.10207	Sterimol/B3: 4.07455
Sterimol/B4: 5.39518	Sterimol/L: 21.9325

Surface and Volume Properties
Accessible surface: 629.964	Positive charged surface: 298.602	Negative charged surface: 309.107	Volume: 351.75
Hydrophobic surface: 590.853	Hydrophilic surface: 39.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.