MMsINC Database Search


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MMsINC code: MMs02154062

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C1N(c2c3c(ccc2)cccc3)C(=O)NC1CC(C)C

InChI:

InChI=1/C17H18N2O2/c1-11(2)10-14-16(20)19(17(21)18-14)15-9-5-7-12-6-3-4-8-13(12)15/h3-9,11,14H,10H2,1-2H3,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7274 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -5.29565	SlogP: 3.3107	Reactive groups: 0

Topological Properties
Globularity: 0.0526619	Sterimol/B1: 3.57418	Sterimol/B2: 4.21915	Sterimol/B3: 4.37166
Sterimol/B4: 5.85475	Sterimol/L: 15.385

Surface and Volume Properties
Accessible surface: 508.841	Positive charged surface: 290.478	Negative charged surface: 210.666	Volume: 277.375
Hydrophobic surface: 377.917	Hydrophilic surface: 130.924

Pharmacophoric Properties
Hydrogen bond donors: 1	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.