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MMsINC code: MMs02826031

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O(C(CN1CCCC1)c1ccccc1)C(=O)c1ccncc1

InChI:

InChI=1/C18H20N2O2/c21-18(16-8-10-19-11-9-16)22-17(14-20-12-4-5-13-20)15-6-2-1-3-7-15/h1-3,6-11,17H,4-5,12-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3592 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.72664	SlogP: 3.171	Reactive groups: 0

Topological Properties
Globularity: 0.117835	Sterimol/B1: 2.45851	Sterimol/B2: 3.19184	Sterimol/B3: 3.99342
Sterimol/B4: 9.09366	Sterimol/L: 14.5872

Surface and Volume Properties
Accessible surface: 557.94	Positive charged surface: 392.044	Negative charged surface: 165.897	Volume: 302.25
Hydrophobic surface: 514.185	Hydrophilic surface: 43.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02826032
PUBCHEM-ZINC01851789