MMsINC Database Search


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MMsINC code: MMs00001561

Type: Neutral
Formula: C₁₁H₁₅IN+

SMILES:

Ic1ccc(cc1)C1[NH2+]CCCC1

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/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4787 kcal/mol

Physical Properties
Molecular Weight: 288.152 g/mol	logS: -2.84666	SlogP: 2.1751	Reactive groups: 0

Topological Properties
Globularity: 0.147582	Sterimol/B1: 2.55734	Sterimol/B2: 3.10614	Sterimol/B3: 3.91146
Sterimol/B4: 4.58296	Sterimol/L: 14.0573

Surface and Volume Properties
Accessible surface: 431.374	Positive charged surface: 254.689	Negative charged surface: 176.685	Volume: 216.125
Hydrophobic surface: 395.03	Hydrophilic surface: 36.344

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

MMs00001562
ACDBLOCKS-ZINC03734446