MMsINC Database Search


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MMsINC code: MMs01229650

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O=C1N(CC(=O)NC2CCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H18N2O3/c19-14(17-11-6-2-1-3-7-11)10-18-15(20)12-8-4-5-9-13(12)16(18)21/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7537 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.57844	SlogP: 1.7315	Reactive groups: 0

Topological Properties
Globularity: 0.0666703	Sterimol/B1: 2.95661	Sterimol/B2: 2.97095	Sterimol/B3: 4.28645
Sterimol/B4: 5.40002	Sterimol/L: 16.1677

Surface and Volume Properties
Accessible surface: 531.775	Positive charged surface: 343.726	Negative charged surface: 188.05	Volume: 271.5
Hydrophobic surface: 412.653	Hydrophilic surface: 119.122

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.