MMsINC Database Search


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MMsINC code: MMs02645655

Type: Ionized
Formula: C₁₄H₁₈ClN₂+

SMILES:

Clc1nc2c(cc1C[NH2+]C(CC)C)cccc2

InChI:

InChI=1/C14H17ClN2/c1-3-10(2)16-9-12-8-11-6-4-5-7-13(11)17-14(12)15/h4-8,10,16H,3,9H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1377 kcal/mol

Physical Properties
Molecular Weight: 249.765 g/mol	logS: -3.59127	SlogP: 3.0165	Reactive groups: 0

Topological Properties
Globularity: 0.0535225	Sterimol/B1: 2.71455	Sterimol/B2: 2.79597	Sterimol/B3: 4.06279
Sterimol/B4: 5.80513	Sterimol/L: 14.5399

Surface and Volume Properties
Accessible surface: 484.528	Positive charged surface: 288.623	Negative charged surface: 191.345	Volume: 253.25
Hydrophobic surface: 401.69	Hydrophilic surface: 82.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02645654
PUBCHEM-ZINC00251656