MMsINC Database Search


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MMsINC code: MMs02142417

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1NCCCCC1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C14H18N2O2/c1-10-5-7-11(8-6-10)13(17)16-12-4-2-3-9-15-14(12)18/h5-8,12H,2-4,9H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0999 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.93165	SlogP: 1.39352	Reactive groups: 0

Topological Properties
Globularity: 0.105741	Sterimol/B1: 3.26783	Sterimol/B2: 3.75408	Sterimol/B3: 4.02324
Sterimol/B4: 5.17197	Sterimol/L: 13.3494

Surface and Volume Properties
Accessible surface: 467.474	Positive charged surface: 295.062	Negative charged surface: 172.412	Volume: 244.625
Hydrophobic surface: 371.142	Hydrophilic surface: 96.332

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.