MMsINC Database Search


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MMsINC code: MMs01432577

Type: Neutral
Formula: C₂₅H₂₁NO₂

SMILES:

O=C(c1ccc(cc1)C(=O)N1CCC(=CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H21NO2/c27-24(21-9-5-2-6-10-21)22-11-13-23(14-12-22)25(28)26-17-15-20(16-18-26)19-7-3-1-4-8-19/h1-15H,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.083 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -5.8119	SlogP: 4.8471	Reactive groups: 0

Topological Properties
Globularity: 0.0790625	Sterimol/B1: 2.29307	Sterimol/B2: 3.51626	Sterimol/B3: 4.39283
Sterimol/B4: 7.17414	Sterimol/L: 19.0023

Surface and Volume Properties
Accessible surface: 654.295	Positive charged surface: 373.631	Negative charged surface: 280.664	Volume: 368.5
Hydrophobic surface: 572.84	Hydrophilic surface: 81.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.