MMsINC Database Search


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MMsINC code: MMs00138653

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1NCCN(C(=O)c2ccccc2)C1CC(OC)=O

InChI:

InChI=1/C14H16N2O4/c1-20-12(17)9-11-13(18)15-7-8-16(11)14(19)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5923 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.03652	SlogP: 0.1903	Reactive groups: 1

Topological Properties
Globularity: 0.0952986	Sterimol/B1: 1.969	Sterimol/B2: 2.68617	Sterimol/B3: 4.15846
Sterimol/B4: 8.67176	Sterimol/L: 12.653

Surface and Volume Properties
Accessible surface: 481.746	Positive charged surface: 324.852	Negative charged surface: 156.895	Volume: 253
Hydrophobic surface: 361.616	Hydrophilic surface: 120.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.