MMsINC Database Search


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MMsINC code: MMs02522313

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NC1c2c(-c3c1cccc3)cccc2)N1CCCCC1

InChI:

InChI=1/C19H20N2O/c22-19(21-12-6-1-7-13-21)20-18-16-10-4-2-8-14(16)15-9-3-5-11-17(15)18/h2-5,8-11,18H,1,6-7,12-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1169 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.56917	SlogP: 4.0474	Reactive groups: 0

Topological Properties
Globularity: 0.10843	Sterimol/B1: 3.24465	Sterimol/B2: 3.63109	Sterimol/B3: 4.19398
Sterimol/B4: 8.5094	Sterimol/L: 13.8398

Surface and Volume Properties
Accessible surface: 543.343	Positive charged surface: 347.39	Negative charged surface: 185.088	Volume: 297.875
Hydrophobic surface: 517.787	Hydrophilic surface: 25.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.