MMsINC Database Search


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MMsINC code: MMs03211903

Type: Neutral
Formula: C₁₄H₂₄N₂

SMILES:

N(C(CC)C)c1ccccc1NC(CC)C

InChI:

InChI=1/C14H24N2/c1-5-11(3)15-13-9-7-8-10-14(13)16-12(4)6-2/h7-12,15-16H,5-6H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8181 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -2.69018	SlogP: 4.1074	Reactive groups: 0

Topological Properties
Globularity: 0.215413	Sterimol/B1: 1.98268	Sterimol/B2: 2.41726	Sterimol/B3: 5.58804
Sterimol/B4: 7.41021	Sterimol/L: 11.9538

Surface and Volume Properties
Accessible surface: 496.872	Positive charged surface: 345.446	Negative charged surface: 151.426	Volume: 254.75
Hydrophobic surface: 407.664	Hydrophilic surface: 89.208

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.