MMsINC Database Search


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MMsINC code: MMs02229103

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)c1ccccc1)CCCCN

InChI:

InChI=1/C13H18N2O3/c14-9-5-4-8-11(13(17)18)15-12(16)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4024 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.82352	SlogP: 0.9986	Reactive groups: 0

Topological Properties
Globularity: 0.0806335	Sterimol/B1: 2.70925	Sterimol/B2: 3.13152	Sterimol/B3: 3.77529
Sterimol/B4: 8.18745	Sterimol/L: 14.496

Surface and Volume Properties
Accessible surface: 509.394	Positive charged surface: 328.688	Negative charged surface: 180.705	Volume: 247.25
Hydrophobic surface: 324.811	Hydrophilic surface: 184.583

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