MMsINC Database Search


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MMsINC code: MMs00265820

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)NCC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6237 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.33685	SlogP: 2.2385	Reactive groups: 0

Topological Properties
Globularity: 0.0612523	Sterimol/B1: 2.13231	Sterimol/B2: 2.77527	Sterimol/B3: 3.98104
Sterimol/B4: 9.06615	Sterimol/L: 15.7396

Surface and Volume Properties
Accessible surface: 538.555	Positive charged surface: 355.818	Negative charged surface: 182.737	Volume: 284.125
Hydrophobic surface: 392.291	Hydrophilic surface: 146.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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.