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MMsINC code: MMs01669078

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(NC(C(=O)NCCC)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C15H22N2O2/c1-5-6-16-14(18)12(4)17-15(19)13-8-10(2)7-11(3)9-13/h7-9,12H,5-6H2,1-4H3,(H,16,18)(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.395 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.50761	SlogP: 1.94794	Reactive groups: 0

Topological Properties
Globularity: 0.0360563	Sterimol/B1: 2.45961	Sterimol/B2: 4.05936	Sterimol/B3: 4.42411
Sterimol/B4: 4.97337	Sterimol/L: 17.9118

Surface and Volume Properties
Accessible surface: 556.421	Positive charged surface: 367.456	Negative charged surface: 188.965	Volume: 275.25
Hydrophobic surface: 438.505	Hydrophilic surface: 117.916

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.