MMsINC Database Search


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MMsINC code: MMs00269825

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CCC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6228 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.20008	SlogP: 3.7895	Reactive groups: 0

Topological Properties
Globularity: 0.00559808	Sterimol/B1: 2.38031	Sterimol/B2: 2.39383	Sterimol/B3: 5.17655
Sterimol/B4: 5.52657	Sterimol/L: 18.7423

Surface and Volume Properties
Accessible surface: 574.068	Positive charged surface: 342.529	Negative charged surface: 219.886	Volume: 302
Hydrophobic surface: 429.237	Hydrophilic surface: 144.831

Pharmacophoric Properties
Hydrogen bond donors: 1	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.