MMsINC Database Search


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MMsINC code: MMs01229012

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C1CCCC1

InChI:

InChI=1/C14H18N2O2/c1-10(17)15-12-6-8-13(9-7-12)16-14(18)11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6231 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -3.13572	SlogP: 2.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0373438	Sterimol/B1: 3.24046	Sterimol/B2: 3.26467	Sterimol/B3: 3.43573
Sterimol/B4: 4.28738	Sterimol/L: 16.5672

Surface and Volume Properties
Accessible surface: 492.368	Positive charged surface: 337.928	Negative charged surface: 154.44	Volume: 247.25
Hydrophobic surface: 408.206	Hydrophilic surface: 84.162

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.