MMsINC Database Search


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MMsINC code: MMs00477901

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NC(C(N)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H20N2O/c22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23-21(24)18-14-8-3-9-15-18/h1-15,19-20H,22H2,(H,23,24)/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7785 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.75817	SlogP: 4.0487	Reactive groups: 0

Topological Properties
Globularity: 0.120434	Sterimol/B1: 3.308	Sterimol/B2: 3.60694	Sterimol/B3: 4.00279
Sterimol/B4: 7.48445	Sterimol/L: 16.45

Surface and Volume Properties
Accessible surface: 577.143	Positive charged surface: 329.257	Negative charged surface: 247.886	Volume: 324.875
Hydrophobic surface: 500.946	Hydrophilic surface: 76.197

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.