MMsINC Database Search


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MMsINC code: MMs02677177

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

OCC(NC(=O)Nc1ccccc1C)CC

InChI:

InChI=1/C12H18N2O2/c1-3-10(8-15)13-12(16)14-11-7-5-4-6-9(11)2/h4-7,10,15H,3,8H2,1-2H3,(H2,13,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8181 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -1.9151	SlogP: 1.88742	Reactive groups: 0

Topological Properties
Globularity: 0.0445126	Sterimol/B1: 2.39331	Sterimol/B2: 2.413	Sterimol/B3: 3.49344
Sterimol/B4: 6.38676	Sterimol/L: 13.0966

Surface and Volume Properties
Accessible surface: 457.478	Positive charged surface: 320.51	Negative charged surface: 136.968	Volume: 226.5
Hydrophobic surface: 353.253	Hydrophilic surface: 104.225

Pharmacophoric Properties
Hydrogen bond donors: 3	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.