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MMsINC code: MMs01137864

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(NCCC)c1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H22N2O/c1-3-14-22-21(24)19-15-20(17-10-6-4-7-11-17)23(16(19)2)18-12-8-5-9-13-18/h4-13,15H,3,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1364 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.92965	SlogP: 4.59252	Reactive groups: 0

Topological Properties
Globularity: 0.0402676	Sterimol/B1: 3.26372	Sterimol/B2: 3.6337	Sterimol/B3: 5.2457
Sterimol/B4: 6.27912	Sterimol/L: 16.8907

Surface and Volume Properties
Accessible surface: 597.895	Positive charged surface: 370.024	Negative charged surface: 227.87	Volume: 332.25
Hydrophobic surface: 527.915	Hydrophilic surface: 69.98

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.