MMsINC Database Search


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MMsINC code: MMs00201352

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.093 kcal/mol

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

Topological Properties
Globularity: 0.65607	Sterimol/B1: 1.969	Sterimol/B2: 4.9618	Sterimol/B3: 5.51611
Sterimol/B4: 7.12055	Sterimol/L: 10.7505

Surface and Volume Properties
Accessible surface: 470.911	Positive charged surface: 260.879	Negative charged surface: 210.032	Volume: 270.375
Hydrophobic surface: 334.803	Hydrophilic surface: 136.108

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.