MMsINC Database Search


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MMsINC code: MMs02178893

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(NCCc1ccc(cc1)CCNC(=O)C)C

InChI:

InChI=1/C14H20N2O2/c1-11(17)15-9-7-13-3-5-14(6-4-13)8-10-16-12(2)18/h3-6H,7-10H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7334 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.8148	SlogP: 1.04374	Reactive groups: 0

Topological Properties
Globularity: 0.0335058	Sterimol/B1: 3.44303	Sterimol/B2: 3.61879	Sterimol/B3: 3.62094
Sterimol/B4: 3.63721	Sterimol/L: 19.3227

Surface and Volume Properties
Accessible surface: 536.999	Positive charged surface: 351.429	Negative charged surface: 185.569	Volume: 260.25
Hydrophobic surface: 424.765	Hydrophilic surface: 112.234

Pharmacophoric Properties
Hydrogen bond donors: 2	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.