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MMsINC code: MMs03019328

Type: Ionized
Formula: C₁₄H₂₂ClN₂+

SMILES:

Clc1cc(ccc1N1CCCCC1)C(C[NH3+])C

InChI:

InChI=1/C14H21ClN2/c1-11(10-16)12-5-6-14(13(15)9-12)17-7-3-2-4-8-17/h5-6,9,11H,2-4,7-8,10,16H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.147 kcal/mol

Physical Properties
Molecular Weight: 253.797 g/mol	logS: -2.7045	SlogP: 2.6757	Reactive groups: 0

Topological Properties
Globularity: 0.0784346	Sterimol/B1: 2.56192	Sterimol/B2: 2.56387	Sterimol/B3: 4.4682
Sterimol/B4: 4.99571	Sterimol/L: 14.7677

Surface and Volume Properties
Accessible surface: 494.298	Positive charged surface: 370.418	Negative charged surface: 123.88	Volume: 265.25
Hydrophobic surface: 394.97	Hydrophilic surface: 99.328

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

search links for this molecule:

Parent related molecule:

MMs03019327
PUBCHEM-ZINC03602530