MMsINC Database Search


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MMsINC code: MMs00747748

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=C(NC1CCCC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H20N2O2/c1-11(12-7-3-2-4-8-12)16-14(18)15(19)17-13-9-5-6-10-13/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,16,18)(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9343 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -2.98671	SlogP: 2.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0664211	Sterimol/B1: 2.13971	Sterimol/B2: 2.39664	Sterimol/B3: 4.62246
Sterimol/B4: 5.99454	Sterimol/L: 16.3754

Surface and Volume Properties
Accessible surface: 535.347	Positive charged surface: 341.921	Negative charged surface: 193.426	Volume: 263.875
Hydrophobic surface: 431.276	Hydrophilic surface: 104.071

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.