MMsINC Database Search


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MMsINC code: MMs00867417

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

Oc1ccc(cc1)CC1NC(=O)C2N(CCC2)C1=O

InChI:

InChI=1/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.029 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -1.99833	SlogP: 0.42407	Reactive groups: 0

Topological Properties
Globularity: 0.0557696	Sterimol/B1: 2.90029	Sterimol/B2: 3.1467	Sterimol/B3: 3.25206
Sterimol/B4: 5.44257	Sterimol/L: 14.83

Surface and Volume Properties
Accessible surface: 468.85	Positive charged surface: 302.823	Negative charged surface: 166.028	Volume: 243.375
Hydrophobic surface: 324.111	Hydrophilic surface: 144.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.