MMsINC Database Search


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MMsINC code: MMs02142411

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=C1NCCCCC1NC(=O)c1ccccc1

InChI:

InChI=1/C13H16N2O2/c16-12(10-6-2-1-3-7-10)15-11-8-4-5-9-14-13(11)17/h1-3,6-7,11H,4-5,8-9H2,(H,14,17)(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5785 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -2.45773	SlogP: 1.0851	Reactive groups: 0

Topological Properties
Globularity: 0.145263	Sterimol/B1: 3.28933	Sterimol/B2: 3.80616	Sterimol/B3: 4.02207
Sterimol/B4: 5.31378	Sterimol/L: 12.1249

Surface and Volume Properties
Accessible surface: 438.536	Positive charged surface: 269.494	Negative charged surface: 169.041	Volume: 227.875
Hydrophobic surface: 341.655	Hydrophilic surface: 96.881

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