MMsINC Database Search


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MMsINC code: MMs00644201

Type: Tautomer
Formula: C₁₄H₂₃ClN₂+2

SMILES:

Clc1ccccc1C[NH2+]C1CC[NH+](CC1)CC

InChI:

InChI=1/C14H21ClN2/c1-2-17-9-7-13(8-10-17)16-11-12-5-3-4-6-14(12)15/h3-6,13,16H,2,7-11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7122 kcal/mol

Physical Properties
Molecular Weight: 254.805 g/mol	logS: -2.58837	SlogP: 0.737	Reactive groups: 0

Topological Properties
Globularity: 0.0643614	Sterimol/B1: 3.25872	Sterimol/B2: 3.3784	Sterimol/B3: 3.41744
Sterimol/B4: 4.69488	Sterimol/L: 16.5728

Surface and Volume Properties
Accessible surface: 504.427	Positive charged surface: 353.506	Negative charged surface: 150.921	Volume: 268.625
Hydrophobic surface: 439.093	Hydrophilic surface: 65.334

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00644200
CHEMBRIDGE-ZINC00758078