MMsINC Database Search


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MMsINC code: MMs00126267

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H18N2O2/c18-16(20)13-8-10-19(11-9-13)17(21)15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13H,8-11H2,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2208 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.89032	SlogP: 2.1773	Reactive groups: 0

Topological Properties
Globularity: 0.163651	Sterimol/B1: 3.0837	Sterimol/B2: 3.19343	Sterimol/B3: 5.13597
Sterimol/B4: 6.8408	Sterimol/L: 13.6962

Surface and Volume Properties
Accessible surface: 505.525	Positive charged surface: 315.074	Negative charged surface: 180.187	Volume: 276.75
Hydrophobic surface: 382.682	Hydrophilic surface: 122.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.