MMsINC Database Search


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MMsINC code: MMs00316122

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O=C1N(CCO)C(=O)c2c3c1ccc(N1CCCCC1)c3ccc2

InChI:

InChI=1/C19H20N2O3/c22-12-11-21-18(23)14-6-4-5-13-16(20-9-2-1-3-10-20)8-7-15(17(13)14)19(21)24/h4-8,22H,1-3,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.693 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.29163	SlogP: 2.4184	Reactive groups: 0

Topological Properties
Globularity: 0.0676229	Sterimol/B1: 2.50521	Sterimol/B2: 3.49797	Sterimol/B3: 3.75464
Sterimol/B4: 7.46802	Sterimol/L: 16.3365

Surface and Volume Properties
Accessible surface: 542.671	Positive charged surface: 382.487	Negative charged surface: 150.753	Volume: 308
Hydrophobic surface: 431.75	Hydrophilic surface: 110.921

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.