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MMsINC code: MMs03159832

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

Oc1cc(ccc1)CN1CCC(CC1)C(=O)NC1CCCC1

InChI:

InChI=1/C18H26N2O2/c21-17-7-3-4-14(12-17)13-20-10-8-15(9-11-20)18(22)19-16-5-1-2-6-16/h3-4,7,12,15-16,21H,1-2,5-6,8-11,13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6925 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -2.33173	SlogP: 2.9294	Reactive groups: 0

Topological Properties
Globularity: 0.0721058	Sterimol/B1: 2.43903	Sterimol/B2: 2.65836	Sterimol/B3: 5.2745
Sterimol/B4: 6.71575	Sterimol/L: 16.823

Surface and Volume Properties
Accessible surface: 585.994	Positive charged surface: 433.724	Negative charged surface: 152.27	Volume: 312.875
Hydrophobic surface: 496.383	Hydrophilic surface: 89.611

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03159833
PUBCHEM-ZINC04700106