MMsINC Database Search


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MMsINC code: MMs00842528

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(C(C)C)C(CC1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C16H22N2O2/c1-11(2)18-14(8-9-15(18)19)16(20)17-10-13-6-4-12(3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5814 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.95846	SlogP: 2.27702	Reactive groups: 0

Topological Properties
Globularity: 0.0685787	Sterimol/B1: 3.16809	Sterimol/B2: 3.99305	Sterimol/B3: 4.06199
Sterimol/B4: 4.54796	Sterimol/L: 16.1458

Surface and Volume Properties
Accessible surface: 543.302	Positive charged surface: 362.107	Negative charged surface: 181.195	Volume: 285.375
Hydrophobic surface: 449.817	Hydrophilic surface: 93.485

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.