MMsINC Database Search


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MMsINC code: MMs03211012

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(C(=O)c1cc(ccc1N)Cc1ccc(N)cc1)CCCC

InChI:

InChI=1/C18H22N2O2/c1-2-3-10-22-18(21)16-12-14(6-9-17(16)20)11-13-4-7-15(19)8-5-13/h4-9,12H,2-3,10-11,19-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3226 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.36895	SlogP: 3.39867	Reactive groups: 0

Topological Properties
Globularity: 0.0747752	Sterimol/B1: 3.0849	Sterimol/B2: 3.76653	Sterimol/B3: 3.77587
Sterimol/B4: 8.67685	Sterimol/L: 16.1432

Surface and Volume Properties
Accessible surface: 595.772	Positive charged surface: 421.738	Negative charged surface: 174.034	Volume: 309.5
Hydrophobic surface: 433.498	Hydrophilic surface: 162.274

Pharmacophoric Properties
Hydrogen bond donors: 2	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.