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MMsINC code: MMs00645065

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1ccc(N2CCCC2)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O/c24-21(18-8-7-16-5-1-2-6-17(16)15-18)22-19-9-11-20(12-10-19)23-13-3-4-14-23/h1-2,5-12,15H,3-4,13-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.048 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.71254	SlogP: 4.6923	Reactive groups: 0

Topological Properties
Globularity: 0.016098	Sterimol/B1: 3.23423	Sterimol/B2: 3.30397	Sterimol/B3: 4.10132
Sterimol/B4: 4.12581	Sterimol/L: 19.5781

Surface and Volume Properties
Accessible surface: 583.063	Positive charged surface: 354.223	Negative charged surface: 217.357	Volume: 319.875
Hydrophobic surface: 532.085	Hydrophilic surface: 50.978

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.