MMsINC Database Search


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MMsINC code: MMs03800657

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=CCCc1n(cnc1)C(c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22N2O/c28-18-10-17-24-19-26-20-27(24)25(21-11-4-1-5-12-21,22-13-6-2-7-14-22)23-15-8-3-9-16-23/h1-9,11-16,18-20H,10,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.905 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -5.28923	SlogP: 5.16627	Reactive groups: 1

Topological Properties
Globularity: 0.478782	Sterimol/B1: 4.51256	Sterimol/B2: 5.22353	Sterimol/B3: 5.299
Sterimol/B4: 7.43425	Sterimol/L: 14.4458

Surface and Volume Properties
Accessible surface: 571.079	Positive charged surface: 356.521	Negative charged surface: 214.558	Volume: 366.125
Hydrophobic surface: 494.369	Hydrophilic surface: 76.71

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.