MMsINC Database Search


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MMsINC code: MMs00506024

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C1c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C25H22N2O/c1-17-8-7-11-19(16-17)25(28)27-15-14-21-20-12-5-6-13-22(20)26-23(21)24(27)18-9-3-2-4-10-18/h2-13,16,24,26H,14-15H2,1H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.231 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.06143	SlogP: 5.35969	Reactive groups: 0

Topological Properties
Globularity: 0.26506	Sterimol/B1: 2.29656	Sterimol/B2: 4.21848	Sterimol/B3: 5.43377
Sterimol/B4: 10.0571	Sterimol/L: 15.4384

Surface and Volume Properties
Accessible surface: 623.059	Positive charged surface: 353.813	Negative charged surface: 263.685	Volume: 367.25
Hydrophobic surface: 576.975	Hydrophilic surface: 46.084

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

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Ions/Tautomers related molecules: no related molecules available.