MMsINC Database Search


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MMsINC code: MMs02336525

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

OC(C(Nc1ncccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H18N2O/c22-19(16-11-5-2-6-12-16)18(15-9-3-1-4-10-15)21-17-13-7-8-14-20-17/h1-14,18-19,22H,(H,20,21)/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5133 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -3.56772	SlogP: 4.1594	Reactive groups: 0

Topological Properties
Globularity: 0.239095	Sterimol/B1: 2.35256	Sterimol/B2: 3.58152	Sterimol/B3: 3.92168
Sterimol/B4: 8.68197	Sterimol/L: 14.1073

Surface and Volume Properties
Accessible surface: 540.628	Positive charged surface: 311.559	Negative charged surface: 229.069	Volume: 296
Hydrophobic surface: 493.854	Hydrophilic surface: 46.774

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.