MMsINC Database Search


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MMsINC code: MMs00201353

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

O=C1NC(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C

InChI:

InChI=1/C19H15NO2/c1-19-12-8-4-2-6-10(12)14(11-7-3-5-9-13(11)19)15-16(19)18(22)20-17(15)21/h2-9,14-16H,1H3,(H,20,21,22)/t14-,15-,16+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3009 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -3.9801	SlogP: 2.3403	Reactive groups: 0

Topological Properties
Globularity: 0.467544	Sterimol/B1: 1.969	Sterimol/B2: 4.1969	Sterimol/B3: 4.50707
Sterimol/B4: 6.94021	Sterimol/L: 10.9178

Surface and Volume Properties
Accessible surface: 460.907	Positive charged surface: 262.873	Negative charged surface: 198.035	Volume: 269.625
Hydrophobic surface: 343.702	Hydrophilic surface: 117.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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.