MMsINC Database Search


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MMsINC code: MMs00463427

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N(CC(=O)N2C1CCC2)CCc1ccccc1

InChI:

InChI=1/C15H18N2O2/c18-14-11-16(10-8-12-5-2-1-3-6-12)15(19)13-7-4-9-17(13)14/h1-3,5-6,13H,4,7-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0485 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.25429	SlogP: 1.06227	Reactive groups: 0

Topological Properties
Globularity: 0.038066	Sterimol/B1: 2.58087	Sterimol/B2: 3.58079	Sterimol/B3: 3.5898
Sterimol/B4: 5.02384	Sterimol/L: 15.3897

Surface and Volume Properties
Accessible surface: 492.448	Positive charged surface: 330.735	Negative charged surface: 161.713	Volume: 255.25
Hydrophobic surface: 418.764	Hydrophilic surface: 73.684

Pharmacophoric Properties
Hydrogen bond donors: 0	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.