MMsINC Database Search


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MMsINC code: MMs02023428

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C(=O)N1C(CCCC1C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H22N2O2/c1-11-7-6-8-12(2)20(11)18(22)17(21)16-13(3)19-15-10-5-4-9-14(15)16/h4-5,9-12,19H,6-8H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.355 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.76823	SlogP: 3.44852	Reactive groups: 0

Topological Properties
Globularity: 0.154576	Sterimol/B1: 2.3446	Sterimol/B2: 4.0708	Sterimol/B3: 5.04036
Sterimol/B4: 7.86666	Sterimol/L: 14.893

Surface and Volume Properties
Accessible surface: 532.12	Positive charged surface: 336.643	Negative charged surface: 191.505	Volume: 300.875
Hydrophobic surface: 443.098	Hydrophilic surface: 89.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.