MMsINC Database Search


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MMsINC code: MMs03469181

Type: Neutral
Formula: C₁₁H₁₆IN

SMILES:

Ic1cc(ccc1)CNCCCC

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9821 kcal/mol

Physical Properties
Molecular Weight: 289.16 g/mol	logS: -3.1611	SlogP: 3.4473	Reactive groups: 0

Topological Properties
Globularity: 0.0701665	Sterimol/B1: 2.21957	Sterimol/B2: 3.89667	Sterimol/B3: 4.18344
Sterimol/B4: 5.17367	Sterimol/L: 14.9457

Surface and Volume Properties
Accessible surface: 469.172	Positive charged surface: 268.101	Negative charged surface: 201.07	Volume: 225.125
Hydrophobic surface: 424.632	Hydrophilic surface: 44.54

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03469182
PUBCHEM-ZINC05973585