MMsINC Database Search


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MMsINC code: MMs00345304

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1N=C(CC1C(=O)NC1CCCCC1)c1ccccc1O

InChI:

InChI=1/C16H20N2O3/c19-14-9-5-4-8-12(14)13-10-15(21-18-13)16(20)17-11-6-2-1-3-7-11/h4-5,8-9,11,15,19H,1-3,6-7,10H2,(H,17,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0457 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.22986	SlogP: 2.3341	Reactive groups: 0

Topological Properties
Globularity: 0.0544188	Sterimol/B1: 2.54019	Sterimol/B2: 3.21032	Sterimol/B3: 4.13371
Sterimol/B4: 6.39661	Sterimol/L: 16.7964

Surface and Volume Properties
Accessible surface: 542.886	Positive charged surface: 359.083	Negative charged surface: 183.804	Volume: 281
Hydrophobic surface: 416.735	Hydrophilic surface: 126.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.