MMsINC Database Search


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MMsINC code: MMs03237194

Type: Neutral
Formula: C₁₈H₂₄N₂

SMILES:

N(Nc1ccccc1)(C(CCC)CC)c1ccccc1

InChI:

InChI=1/C18H24N2/c1-3-11-17(4-2)20(18-14-9-6-10-15-18)19-16-12-7-5-8-13-16/h5-10,12-15,17,19H,3-4,11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5781 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -4.16968	SlogP: 5.0988	Reactive groups: 0

Topological Properties
Globularity: 0.321219	Sterimol/B1: 2.33246	Sterimol/B2: 2.34609	Sterimol/B3: 6.19084
Sterimol/B4: 8.13787	Sterimol/L: 13.5392

Surface and Volume Properties
Accessible surface: 519.987	Positive charged surface: 341.316	Negative charged surface: 178.671	Volume: 298.125
Hydrophobic surface: 471.115	Hydrophilic surface: 48.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.