MMsINC Database Search


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MMsINC code: MMs01671702

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(NC(C(CC)C)C(=O)NC1CC1)c1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-3-11(2)14(16(20)17-13-9-10-13)18-15(19)12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3,(H,17,20)(H,18,19)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6757 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.50193	SlogP: 2.1097	Reactive groups: 0

Topological Properties
Globularity: 0.137189	Sterimol/B1: 2.56967	Sterimol/B2: 4.46869	Sterimol/B3: 4.73666
Sterimol/B4: 5.88458	Sterimol/L: 15.612

Surface and Volume Properties
Accessible surface: 532.379	Positive charged surface: 328.243	Negative charged surface: 204.136	Volume: 283
Hydrophobic surface: 398.935	Hydrophilic surface: 133.444

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.