MMsINC Database Search


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MMsINC code: MMs02396973

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C(N1CC1C)c1c2c(cccc2)c(cc1)C(=O)N1CC1C

InChI:

InChI=1/C18H18N2O2/c1-11-9-19(11)17(21)15-7-8-16(18(22)20-10-12(20)2)14-6-4-3-5-13(14)15/h3-8,11-12H,9-10H2,1-2H3/t11-,12+,19?,20?

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.163 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.29514	SlogP: 2.5284	Reactive groups: 1

Topological Properties
Globularity: 0.0379743	Sterimol/B1: 2.20782	Sterimol/B2: 2.67115	Sterimol/B3: 3.87408
Sterimol/B4: 8.12405	Sterimol/L: 16.0751

Surface and Volume Properties
Accessible surface: 543.245	Positive charged surface: 321.851	Negative charged surface: 210.869	Volume: 292.625
Hydrophobic surface: 482.832	Hydrophilic surface: 60.413

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