MMsINC Database Search


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MMsINC code: MMs03388816

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O=C(NC(CCC)C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H26N2O/c1-5-8-13(4)17-16(19)14-9-11-15(12-10-14)18(6-2)7-3/h9-13H,5-8H2,1-4H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1412 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -3.48425	SlogP: 3.4512	Reactive groups: 0

Topological Properties
Globularity: 0.0527381	Sterimol/B1: 2.68889	Sterimol/B2: 2.70992	Sterimol/B3: 4.15366
Sterimol/B4: 6.85608	Sterimol/L: 15.7419

Surface and Volume Properties
Accessible surface: 556.443	Positive charged surface: 387.069	Negative charged surface: 169.374	Volume: 292.75
Hydrophobic surface: 419.641	Hydrophilic surface: 136.802

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.