MMsINC Database Search


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MMsINC code: MMs02329782

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O=C1NC=CC=C1CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H17NO2/c21-18-15(8-7-13-20-18)14-19(22,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-13,22H,14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0351 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -3.91511	SlogP: 3.194	Reactive groups: 0

Topological Properties
Globularity: 0.220104	Sterimol/B1: 2.50676	Sterimol/B2: 3.53863	Sterimol/B3: 4.33923
Sterimol/B4: 8.37313	Sterimol/L: 14.2352

Surface and Volume Properties
Accessible surface: 501.17	Positive charged surface: 277.8	Negative charged surface: 223.371	Volume: 288.5
Hydrophobic surface: 428.119	Hydrophilic surface: 73.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.