MMsINC Database Search


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MMsINC code: MMs01196162

Type: Neutral
Formula: C₁₈H₂₆N₂O₂

SMILES:

O=C(N(Cc1ccccc1)CC(C)C)C1N(CCC1)C(=O)C

InChI:

InChI=1/C18H26N2O2/c1-14(2)12-19(13-16-8-5-4-6-9-16)18(22)17-10-7-11-20(17)15(3)21/h4-6,8-9,14,17H,7,10-13H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7816 kcal/mol

Physical Properties
Molecular Weight: 302.418 g/mol	logS: -2.78209	SlogP: 2.9485	Reactive groups: 0

Topological Properties
Globularity: 0.152312	Sterimol/B1: 3.276	Sterimol/B2: 3.56703	Sterimol/B3: 4.0027
Sterimol/B4: 9.19102	Sterimol/L: 13.1833

Surface and Volume Properties
Accessible surface: 547.712	Positive charged surface: 374.029	Negative charged surface: 173.683	Volume: 319
Hydrophobic surface: 470.574	Hydrophilic surface: 77.138

Pharmacophoric Properties
Hydrogen bond donors: 0	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.