MMsINC Database Search


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MMsINC code: MMs00063874

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O=C1N(CCC(=O)NC2CCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H18N2O3/c19-14(17-11-5-1-2-6-11)9-10-18-15(20)12-7-3-4-8-13(12)16(18)21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2681 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.94514	SlogP: 1.7315	Reactive groups: 0

Topological Properties
Globularity: 0.0457354	Sterimol/B1: 2.89993	Sterimol/B2: 3.33221	Sterimol/B3: 4.28021
Sterimol/B4: 4.61748	Sterimol/L: 17.3307

Surface and Volume Properties
Accessible surface: 540.988	Positive charged surface: 345.961	Negative charged surface: 195.027	Volume: 276.5
Hydrophobic surface: 424.447	Hydrophilic surface: 116.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.