MMsINC Database Search


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MMsINC code: MMs01210406

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O=C(NC(CC)C)c1n(CC=C)c(C)c(CC)c1C

InChI:

InChI=1/C16H26N2O/c1-7-10-18-13(6)14(9-3)12(5)15(18)16(19)17-11(4)8-2/h7,11H,1,8-10H2,2-6H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4709 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -2.52313	SlogP: 3.64801	Reactive groups: 0

Topological Properties
Globularity: 0.112007	Sterimol/B1: 2.15659	Sterimol/B2: 2.39249	Sterimol/B3: 4.88756
Sterimol/B4: 9.10262	Sterimol/L: 12.8168

Surface and Volume Properties
Accessible surface: 538.589	Positive charged surface: 359.974	Negative charged surface: 178.616	Volume: 297.5
Hydrophobic surface: 391.138	Hydrophilic surface: 147.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.