MMsINC Database Search


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MMsINC code: MMs00588155

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CC)c1ccccc1

InChI:

InChI=1/C19H18N2O2/c1-2-16(22)21-17(13-7-4-3-5-8-13)15-11-10-14-9-6-12-20-18(14)19(15)23/h3-12,17,23H,2H2,1H3,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4895 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.73463	SlogP: 3.6515	Reactive groups: 0

Topological Properties
Globularity: 0.166543	Sterimol/B1: 2.31704	Sterimol/B2: 3.53847	Sterimol/B3: 4.88452
Sterimol/B4: 8.79779	Sterimol/L: 15.3131

Surface and Volume Properties
Accessible surface: 557.798	Positive charged surface: 349.766	Negative charged surface: 202.776	Volume: 301.25
Hydrophobic surface: 454.495	Hydrophilic surface: 103.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.