MMsINC Database Search


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MMsINC code: MMs00804267

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

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

InChI:

InChI=1/C14H22N2O/c1-4-15(5-2)14(17)16(6-3)12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.632 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.14188	SlogP: 3.2367	Reactive groups: 0

Topological Properties
Globularity: 0.220292	Sterimol/B1: 2.257	Sterimol/B2: 3.71729	Sterimol/B3: 3.9362
Sterimol/B4: 8.0529	Sterimol/L: 11.6023

Surface and Volume Properties
Accessible surface: 470.535	Positive charged surface: 317.759	Negative charged surface: 152.776	Volume: 254.5
Hydrophobic surface: 386.55	Hydrophilic surface: 83.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.