MMsINC Database Search


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MMsINC code: MMs00636037

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C(NC(=O)N1CCCCC1CC)c1ccccc1

InChI:

InChI=1/C15H20N2O2/c1-2-13-10-6-7-11-17(13)15(19)16-14(18)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3,(H,16,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1559 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.93668	SlogP: 2.8009	Reactive groups: 0

Topological Properties
Globularity: 0.0349646	Sterimol/B1: 2.562	Sterimol/B2: 3.08474	Sterimol/B3: 3.14226
Sterimol/B4: 7.19252	Sterimol/L: 14.6787

Surface and Volume Properties
Accessible surface: 495.621	Positive charged surface: 332.272	Negative charged surface: 163.349	Volume: 261.5
Hydrophobic surface: 418.43	Hydrophilic surface: 77.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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.