MMsINC Database Search


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MMsINC code: MMs03293663

Type: Neutral
Formula: C₁₈H₂₄N₂

SMILES:

n1c2c(CCCC2)c(NCCCC)c2cc(ccc12)C

InChI:

InChI=1/C18H24N2/c1-3-4-11-19-18-14-7-5-6-8-16(14)20-17-10-9-13(2)12-15(17)18/h9-10,12H,3-8,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9014 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -4.37681	SlogP: 4.63396	Reactive groups: 0

Topological Properties
Globularity: 0.071213	Sterimol/B1: 2.74412	Sterimol/B2: 3.40686	Sterimol/B3: 3.88938
Sterimol/B4: 8.919	Sterimol/L: 13.7835

Surface and Volume Properties
Accessible surface: 548.465	Positive charged surface: 393.313	Negative charged surface: 149.756	Volume: 293.625
Hydrophobic surface: 489.351	Hydrophilic surface: 59.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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.