MMsINC Database Search


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MMsINC code: MMs00196210

Type: Neutral
Formula: C₂₅H₂₄N₂O

SMILES:

OC(C(n1nc(cc1C)C)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H24N2O/c1-19-18-20(2)27(26-19)24(21-12-6-3-7-13-21)25(28,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18,24,28H,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.236 kcal/mol

Physical Properties
Molecular Weight: 368.48 g/mol	logS: -5.44287	SlogP: 5.43244	Reactive groups: 0

Topological Properties
Globularity: 0.349023	Sterimol/B1: 2.59734	Sterimol/B2: 3.62844	Sterimol/B3: 6.37124
Sterimol/B4: 8.78835	Sterimol/L: 13.2844

Surface and Volume Properties
Accessible surface: 612.049	Positive charged surface: 377.258	Negative charged surface: 234.791	Volume: 379.25
Hydrophobic surface: 600.333	Hydrophilic surface: 11.716

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.