MMsINC Database Search


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MMsINC code: MMs02264238

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(CC)C)C(=O)NC1(Cc1ccccc1)C

InChI:

InChI=1/C16H22N2O2/c1-4-12(2)11-18-14(19)16(3,17-15(18)20)10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,17,20)/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7082 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.43704	SlogP: 2.58567	Reactive groups: 0

Topological Properties
Globularity: 0.0616875	Sterimol/B1: 2.45739	Sterimol/B2: 3.85254	Sterimol/B3: 4.19783
Sterimol/B4: 4.24555	Sterimol/L: 16.6421

Surface and Volume Properties
Accessible surface: 513.889	Positive charged surface: 321.164	Negative charged surface: 192.725	Volume: 282.375
Hydrophobic surface: 384.1	Hydrophilic surface: 129.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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.