MMsINC Database Search


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MMsINC code: MMs00585079

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

O=C(N)c1ccccc1NC(=O)CCC

InChI:

InChI=1/C11H14N2O2/c1-2-5-10(14)13-9-7-4-3-6-8(9)11(12)15/h3-4,6-7H,2,5H2,1H3,(H2,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1703 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -2.56344	SlogP: 1.5241	Reactive groups: 0

Topological Properties
Globularity: 0.0220272	Sterimol/B1: 2.80653	Sterimol/B2: 2.81139	Sterimol/B3: 4.47417
Sterimol/B4: 5.28468	Sterimol/L: 13.2762

Surface and Volume Properties
Accessible surface: 433.749	Positive charged surface: 283.618	Negative charged surface: 150.13	Volume: 202.25
Hydrophobic surface: 282.937	Hydrophilic surface: 150.812

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.