MMsINC Database Search


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MMsINC code: MMs00928079

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C(NC1CCCC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C14H18N2O2/c17-13(14(18)16-12-8-4-5-9-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9851 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.6595	SlogP: 1.628	Reactive groups: 0

Topological Properties
Globularity: 0.0515697	Sterimol/B1: 2.44353	Sterimol/B2: 3.46428	Sterimol/B3: 4.07475
Sterimol/B4: 4.36393	Sterimol/L: 16.4737

Surface and Volume Properties
Accessible surface: 508.992	Positive charged surface: 331.393	Negative charged surface: 177.599	Volume: 248.75
Hydrophobic surface: 411.544	Hydrophilic surface: 97.448

Pharmacophoric Properties
Hydrogen bond donors: 2	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.