MMsINC Database Search


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MMsINC code: MMs02023432

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C(=O)N1CC(CC(C1)C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H22N2O2/c1-11-8-12(2)10-20(9-11)18(22)17(21)16-13(3)19-15-7-5-4-6-14(15)16/h4-7,11-12,19H,8-10H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8986 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.51735	SlogP: 3.16352	Reactive groups: 0

Topological Properties
Globularity: 0.133314	Sterimol/B1: 1.969	Sterimol/B2: 4.04036	Sterimol/B3: 4.2666
Sterimol/B4: 8.59327	Sterimol/L: 14.3818

Surface and Volume Properties
Accessible surface: 528.382	Positive charged surface: 328.406	Negative charged surface: 193.437	Volume: 302.125
Hydrophobic surface: 412.022	Hydrophilic surface: 116.36

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.