MMsINC Database Search


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MMsINC code: MMs02258840

Type: Neutral
Formula: C₁₃H₂₁ClN+

SMILES:

Clc1ccc(cc1)CC([NH3+])(C(CC)C)C

InChI:

InChI=1/C13H20ClN/c1-4-10(2)13(3,15)9-11-5-7-12(14)8-6-11/h5-8,10H,4,9,15H2,1-3H3/p+1/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8748 kcal/mol

Physical Properties
Molecular Weight: 226.771 g/mol	logS: -3.39435	SlogP: 2.92917	Reactive groups: 0

Topological Properties
Globularity: 0.106456	Sterimol/B1: 3.32398	Sterimol/B2: 3.42042	Sterimol/B3: 3.44136
Sterimol/B4: 4.06542	Sterimol/L: 15.0854

Surface and Volume Properties
Accessible surface: 457.823	Positive charged surface: 277.32	Negative charged surface: 180.503	Volume: 247.375
Hydrophobic surface: 372.32	Hydrophilic surface: 85.503

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02258841
NCID-ZINC01607002