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ACROSORGANICS-ZINC01690128

MMsINC code: MMs00011049

Type: Tautomer
Formula: C₁₀H₁₆N+

SMILES:

[NH2+](Cc1ccccc1)C(C)C

InChI:

InChI=1/C10H15N/c1-9(2)11-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1342 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.75541	SlogP: 1.4248	Reactive groups: 0

Topological Properties
Globularity: 0.0994088	Sterimol/B1: 2.52669	Sterimol/B2: 2.87437	Sterimol/B3: 3.76251
Sterimol/B4: 4.66484	Sterimol/L: 12.2478

Surface and Volume Properties
Accessible surface: 386.318	Positive charged surface: 262.259	Negative charged surface: 124.059	Volume: 180.625
Hydrophobic surface: 326.035	Hydrophilic surface: 60.283

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

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Parent related molecule:

MMs00011048
ACROSORGANICS-ZINC01690128