MMsINC Database Search


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MMsINC code: MMs00331532

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O1CCCC1c1nc2c(n1CCOc1ccccc1)cccc2

InChI:

InChI=1/C19H20N2O2/c1-2-7-15(8-3-1)22-14-12-21-17-10-5-4-9-16(17)20-19(21)18-11-6-13-23-18/h1-5,7-10,18H,6,11-14H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6247 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -4.04371	SlogP: 4.3287	Reactive groups: 0

Topological Properties
Globularity: 0.121744	Sterimol/B1: 3.18838	Sterimol/B2: 4.70227	Sterimol/B3: 5.9537
Sterimol/B4: 6.74053	Sterimol/L: 14.6205

Surface and Volume Properties
Accessible surface: 586.642	Positive charged surface: 372.491	Negative charged surface: 214.151	Volume: 309.375
Hydrophobic surface: 546.457	Hydrophilic surface: 40.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.