MMsINC Database Search


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MMsINC code: MMs00303698

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C1Nc2c(cccc2)C(=C1)C[NH2+]C1CCCCC1

InChI:

InChI=1/C16H20N2O/c19-16-10-12(11-17-13-6-2-1-3-7-13)14-8-4-5-9-15(14)18-16/h4-5,8-10,13,17H,1-3,6-7,11H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4461 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -3.43847	SlogP: 1.9182	Reactive groups: 0

Topological Properties
Globularity: 0.0617846	Sterimol/B1: 2.4918	Sterimol/B2: 2.61128	Sterimol/B3: 3.9801
Sterimol/B4: 7.82937	Sterimol/L: 14.7236

Surface and Volume Properties
Accessible surface: 502.508	Positive charged surface: 351.72	Negative charged surface: 150.788	Volume: 270.5
Hydrophobic surface: 406.063	Hydrophilic surface: 96.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00303697
ASINEX-ZINC04103216