MMsINC Database Search


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MMsINC code: MMs00840919

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O1c2cc(ccc2OC1)CN1CC(CCC1)C(=O)N1CCCC1

InChI:

InChI=1/C18H24N2O3/c21-18(20-8-1-2-9-20)15-4-3-7-19(12-15)11-14-5-6-16-17(10-14)23-13-22-16/h5-6,10,15H,1-4,7-9,11-13H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6052 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -2.13925	SlogP: 2.5161	Reactive groups: 0

Topological Properties
Globularity: 0.080565	Sterimol/B1: 2.46695	Sterimol/B2: 3.94104	Sterimol/B3: 4.03139
Sterimol/B4: 5.61546	Sterimol/L: 17.7837

Surface and Volume Properties
Accessible surface: 573.136	Positive charged surface: 438.89	Negative charged surface: 134.245	Volume: 311.25
Hydrophobic surface: 479.298	Hydrophilic surface: 93.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00840920
CHEMDIV-ZINC00212478