MMsINC Database Search


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MMsINC code: MMs00001038

Type: Neutral
Formula: C₁₁H₁₄IN

SMILES:

Ic1ccc(cc1)C1NCCCC1

InChI:

InChI=1/C11H14IN/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h4-7,11,13H,1-3,8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3639 kcal/mol

Physical Properties
Molecular Weight: 287.144 g/mol	logS: -2.87105	SlogP: 3.2013	Reactive groups: 0

Topological Properties
Globularity: 0.133132	Sterimol/B1: 2.38887	Sterimol/B2: 2.64997	Sterimol/B3: 3.81919
Sterimol/B4: 4.69873	Sterimol/L: 13.9156

Surface and Volume Properties
Accessible surface: 422.805	Positive charged surface: 242.516	Negative charged surface: 180.29	Volume: 212.25
Hydrophobic surface: 402.651	Hydrophilic surface: 20.154

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

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

MMs00001039
ACDBLOCKS-ZINC02582619