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MMsINC code: MMs00991586

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C21H24N2O2/c24-20(22-14-13-17-8-3-1-4-9-17)16-23-15-7-12-19(23)21(25)18-10-5-2-6-11-18/h2,5-8,10-12,15H,1,3-4,9,13-14,16H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6742 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.08776	SlogP: 3.9922	Reactive groups: 0

Topological Properties
Globularity: 0.0641479	Sterimol/B1: 2.25319	Sterimol/B2: 3.39173	Sterimol/B3: 4.13799
Sterimol/B4: 8.69069	Sterimol/L: 17.4837

Surface and Volume Properties
Accessible surface: 638.409	Positive charged surface: 413.828	Negative charged surface: 224.581	Volume: 344.5
Hydrophobic surface: 543.637	Hydrophilic surface: 94.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.