MMsINC Database Search


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MMsINC code: MMs03202568

Type: Neutral
Formula: C₁₈H₃₂N₂

SMILES:

N(C(CC(C)C)C)c1ccc(NC(CC(C)C)C)cc1

InChI:

InChI=1/C18H32N2/c1-13(2)11-15(5)19-17-7-9-18(10-8-17)20-16(6)12-14(3)4/h7-10,13-16,19-20H,11-12H2,1-6H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4429 kcal/mol

Physical Properties
Molecular Weight: 276.468 g/mol	logS: -4.75106	SlogP: 5.3796	Reactive groups: 0

Topological Properties
Globularity: 0.0780167	Sterimol/B1: 2.36149	Sterimol/B2: 3.10334	Sterimol/B3: 5.4646
Sterimol/B4: 6.1794	Sterimol/L: 17.456

Surface and Volume Properties
Accessible surface: 597.951	Positive charged surface: 423.958	Negative charged surface: 173.993	Volume: 327
Hydrophobic surface: 454.081	Hydrophilic surface: 143.87

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.