MMsINC Database Search


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MMsINC code: MMs03061950

Type: Neutral
Formula: C₁₂H₁₆IN

SMILES:

Ic1ccccc1C1NCCC1CC

InChI:

InChI=1/C12H16IN/c1-2-9-7-8-14-12(9)10-5-3-4-6-11(10)13/h3-6,9,12,14H,2,7-8H2,1H3/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2326 kcal/mol

Physical Properties
Molecular Weight: 301.171 g/mol	logS: -3.38627	SlogP: 3.4473	Reactive groups: 0

Topological Properties
Globularity: 0.274607	Sterimol/B1: 2.19099	Sterimol/B2: 2.90424	Sterimol/B3: 6.16918
Sterimol/B4: 6.55858	Sterimol/L: 10.9423

Surface and Volume Properties
Accessible surface: 416.694	Positive charged surface: 241.143	Negative charged surface: 175.551	Volume: 224.875
Hydrophobic surface: 374.134	Hydrophilic surface: 42.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03061951
PUBCHEM-ZINC03733154