MMsINC Database Search


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MMsINC code: MMs00454183

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)N(C)C)C1=CC(=O)N(c2c1cccc2)CCCC

InChI:

InChI=1/C16H20N2O3/c1-4-5-10-18-13-9-7-6-8-12(13)14(11-15(18)19)21-16(20)17(2)3/h6-9,11H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.08 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.27082	SlogP: 2.8724	Reactive groups: 0

Topological Properties
Globularity: 0.0577728	Sterimol/B1: 2.41761	Sterimol/B2: 3.96875	Sterimol/B3: 4.23178
Sterimol/B4: 5.92858	Sterimol/L: 16.7332

Surface and Volume Properties
Accessible surface: 549.469	Positive charged surface: 395.187	Negative charged surface: 154.282	Volume: 286.125
Hydrophobic surface: 464.133	Hydrophilic surface: 85.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.