MMsINC Database Search


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MMsINC code: MMs02011190

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C(=O)N1CC(CCC1)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H22N2O2/c1-12-7-6-10-20(11-12)18(22)17(21)16-13(2)19(3)15-9-5-4-8-14(15)16/h4-5,8-9,12H,6-7,10-11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4492 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.20959	SlogP: 3.28712	Reactive groups: 0

Topological Properties
Globularity: 0.0808656	Sterimol/B1: 1.969	Sterimol/B2: 3.51632	Sterimol/B3: 4.20225
Sterimol/B4: 8.42071	Sterimol/L: 14.9967

Surface and Volume Properties
Accessible surface: 534.711	Positive charged surface: 359.254	Negative charged surface: 171.585	Volume: 301.375
Hydrophobic surface: 458.081	Hydrophilic surface: 76.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.