MMsINC Database Search


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MMsINC code: MMs03469182

Type: Ionized
Formula: C₁₁H₁₇IN+

SMILES:

Ic1cc(ccc1)C[NH2+]CCCC

InChI:

InChI=1/C11H16IN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h4-6,8,13H,2-3,7,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0895 kcal/mol

Physical Properties
Molecular Weight: 290.168 g/mol	logS: -3.13671	SlogP: 2.4211	Reactive groups: 0

Topological Properties
Globularity: 0.0754742	Sterimol/B1: 2.22642	Sterimol/B2: 3.9204	Sterimol/B3: 4.29915
Sterimol/B4: 5.18403	Sterimol/L: 14.9778

Surface and Volume Properties
Accessible surface: 471.124	Positive charged surface: 280.553	Negative charged surface: 190.57	Volume: 227.5
Hydrophobic surface: 417.663	Hydrophilic surface: 53.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03469181
PUBCHEM-ZINC05973585