MMsINC Database Search


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MMsINC code: MMs01141232

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O(\C(=N/C(=O)c1ccccc1C)\NCCC)C

InChI:

InChI=1/C13H18N2O2/c1-4-9-14-13(17-3)15-12(16)11-8-6-5-7-10(11)2/h5-8H,4,9H2,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5112 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.09281	SlogP: 2.13722	Reactive groups: 0

Topological Properties
Globularity: 0.119272	Sterimol/B1: 2.55654	Sterimol/B2: 3.02041	Sterimol/B3: 4.55443
Sterimol/B4: 7.56482	Sterimol/L: 13.9326

Surface and Volume Properties
Accessible surface: 496.235	Positive charged surface: 353.335	Negative charged surface: 142.899	Volume: 244.125
Hydrophobic surface: 430.224	Hydrophilic surface: 66.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.