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MMsINC code: MMs03013072

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(CC(=O)NCCc1ncccc1)c1cc2CCCc2cc1

InChI:

InChI=1/C18H20N2O2/c21-18(20-11-9-16-6-1-2-10-19-16)13-22-17-8-7-14-4-3-5-15(14)12-17/h1-2,6-8,10,12H,3-5,9,11,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7126 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.693	SlogP: 2.30791	Reactive groups: 0

Topological Properties
Globularity: 0.0169983	Sterimol/B1: 2.18044	Sterimol/B2: 3.81992	Sterimol/B3: 3.82835
Sterimol/B4: 3.88429	Sterimol/L: 20.5839

Surface and Volume Properties
Accessible surface: 592.751	Positive charged surface: 409.861	Negative charged surface: 182.89	Volume: 299.375
Hydrophobic surface: 525.984	Hydrophilic surface: 66.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.