MMsINC Database Search


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MMsINC code: MMs02146730

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C(=O)Nc1ccccc1)C1CCCCc2c1nccc2

InChI:

InChI=1/C17H18N2O2/c20-17(19-14-9-2-1-3-10-14)21-15-11-5-4-7-13-8-6-12-18-16(13)15/h1-3,6,8-10,12,15H,4-5,7,11H2,(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2926 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.4291	SlogP: 4.19327	Reactive groups: 0

Topological Properties
Globularity: 0.112955	Sterimol/B1: 3.85574	Sterimol/B2: 4.00882	Sterimol/B3: 4.68494
Sterimol/B4: 5.35053	Sterimol/L: 13.8477

Surface and Volume Properties
Accessible surface: 517.529	Positive charged surface: 341.472	Negative charged surface: 176.058	Volume: 278.5
Hydrophobic surface: 466.778	Hydrophilic surface: 50.751

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.