MMsINC Database Search


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MMsINC code: MMs02641288

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(C1)C(=O)NC1CCC(CC1)C

InChI:

InChI=1/C17H22N2O2/c1-11-6-8-12(9-7-11)18-17(21)14-10-16(20)19-15-5-3-2-4-13(14)15/h2-5,11-12,14H,6-10H2,1H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9681 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.68625	SlogP: 2.8073	Reactive groups: 0

Topological Properties
Globularity: 0.0834783	Sterimol/B1: 2.90902	Sterimol/B2: 3.89531	Sterimol/B3: 4.2839
Sterimol/B4: 5.85979	Sterimol/L: 15.6938

Surface and Volume Properties
Accessible surface: 529.07	Positive charged surface: 352.937	Negative charged surface: 176.133	Volume: 285.625
Hydrophobic surface: 416.223	Hydrophilic surface: 112.847

Pharmacophoric Properties
Hydrogen bond donors: 2	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.