MMsINC Database Search


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MMsINC code: MMs03808877

Type: Neutral
Formula: C₂₀H₁₉IN₂

SMILES:

Ic1cc(ccc1)CNc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.147 kcal/mol

Physical Properties
Molecular Weight: 414.29 g/mol	logS: -5.61811	SlogP: 5.59664	Reactive groups: 0

Topological Properties
Globularity: 0.0356638	Sterimol/B1: 2.73944	Sterimol/B2: 2.79615	Sterimol/B3: 2.9843
Sterimol/B4: 9.97718	Sterimol/L: 14.4797

Surface and Volume Properties
Accessible surface: 583.686	Positive charged surface: 307.67	Negative charged surface: 271.337	Volume: 333
Hydrophobic surface: 547.776	Hydrophilic surface: 35.91

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.