MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02284769

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

Oc1cc(ccc1O)CC1NC(=O)C2N(CCC2)C1=O

InChI:

InChI=1/C14H16N2O4/c17-11-4-3-8(7-12(11)18)6-9-14(20)16-5-1-2-10(16)13(19)15-9/h3-4,7,9-10,17-18H,1-2,5-6H2,(H,15,19)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0258 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.63638	SlogP: 0.12967	Reactive groups: 0

Topological Properties
Globularity: 0.0514427	Sterimol/B1: 2.56294	Sterimol/B2: 3.06475	Sterimol/B3: 3.60456
Sterimol/B4: 5.54119	Sterimol/L: 14.8007

Surface and Volume Properties
Accessible surface: 479.557	Positive charged surface: 314.914	Negative charged surface: 164.643	Volume: 250.25
Hydrophobic surface: 290.404	Hydrophilic surface: 189.153

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.