MMsINC Database Search


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MMsINC code: MMs00082369

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C(NCC(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C14H18N2O2/c17-13(16-9-5-2-6-10-16)11-15-14(18)12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2247 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.35174	SlogP: 1.4289	Reactive groups: 0

Topological Properties
Globularity: 0.0264292	Sterimol/B1: 2.79468	Sterimol/B2: 3.22324	Sterimol/B3: 3.42127
Sterimol/B4: 4.4823	Sterimol/L: 16.0499

Surface and Volume Properties
Accessible surface: 492.536	Positive charged surface: 325.375	Negative charged surface: 167.161	Volume: 248.25
Hydrophobic surface: 414.035	Hydrophilic surface: 78.501

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.