MMsINC Database Search


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MMsINC code: MMs02874358

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1NC(=O)CC1c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C19H16N2O2/c22-18-10-15(19(23)20-18)16-12-21(11-13-6-2-1-3-7-13)17-9-5-4-8-14(16)17/h1-9,12,15H,10-11H2,(H,20,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3268 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -3.83692	SlogP: 3.0861	Reactive groups: 0

Topological Properties
Globularity: 0.142128	Sterimol/B1: 2.62879	Sterimol/B2: 3.33523	Sterimol/B3: 4.9808
Sterimol/B4: 8.14303	Sterimol/L: 12.8744

Surface and Volume Properties
Accessible surface: 537.439	Positive charged surface: 288.549	Negative charged surface: 244.14	Volume: 293.625
Hydrophobic surface: 394.328	Hydrophilic surface: 143.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.