MMsINC Database Search


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MMsINC code: MMs00169090

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NC(CC)C

InChI:

InChI=1/C17H18N2O2/c1-3-11(2)18-15(20)10-19-14-9-5-7-12-6-4-8-13(16(12)14)17(19)21/h4-9,11H,3,10H2,1-2H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9241 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.51002	SlogP: 2.7147	Reactive groups: 0

Topological Properties
Globularity: 0.0592458	Sterimol/B1: 3.10178	Sterimol/B2: 3.46409	Sterimol/B3: 3.75369
Sterimol/B4: 6.39545	Sterimol/L: 14.7384

Surface and Volume Properties
Accessible surface: 529.24	Positive charged surface: 320.678	Negative charged surface: 198.377	Volume: 278.375
Hydrophobic surface: 411.704	Hydrophilic surface: 117.536

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.