MMsINC Database Search


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MMsINC code: MMs00281058

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)NCCO)cccc2

InChI:

InChI=1/C15H16N2O4/c1-2-8-17-11-6-4-3-5-10(11)13(19)12(15(17)21)14(20)16-7-9-18/h2-6,18-19H,1,7-9H2,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5749 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.25913	SlogP: 0.5968	Reactive groups: 0

Topological Properties
Globularity: 0.0795113	Sterimol/B1: 2.12424	Sterimol/B2: 3.20163	Sterimol/B3: 4.30934
Sterimol/B4: 9.34224	Sterimol/L: 14.1579

Surface and Volume Properties
Accessible surface: 522.197	Positive charged surface: 331.257	Negative charged surface: 190.939	Volume: 269.75
Hydrophobic surface: 318.501	Hydrophilic surface: 203.696

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.