MMsINC Database Search


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MMsINC code: MMs02356833

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)CCC(=O)N(CCc1c2c([nH]c1)cccc2)C)C

InChI:

InChI=1/C16H20N2O3/c1-18(15(19)7-8-16(20)21-2)10-9-12-11-17-14-6-4-3-5-13(12)14/h3-6,11,17H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9484 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -1.9484	SlogP: 2.12197	Reactive groups: 1

Topological Properties
Globularity: 0.0183573	Sterimol/B1: 2.09533	Sterimol/B2: 2.66282	Sterimol/B3: 2.95614
Sterimol/B4: 6.56629	Sterimol/L: 19.1819

Surface and Volume Properties
Accessible surface: 565.46	Positive charged surface: 402.293	Negative charged surface: 158.43	Volume: 288.875
Hydrophobic surface: 449.529	Hydrophilic surface: 115.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.