MMsINC Database Search


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MMsINC code: MMs02859774

Type: Ionized
Formula: C₁₃H₂₀ClN₂O+

SMILES:

Clc1cc(C)c(NC(=O)C[NH+](CC)CC)cc1

InChI:

InChI=1/C13H19ClN2O/c1-4-16(5-2)9-13(17)15-12-7-6-11(14)8-10(12)3/h6-8H,4-5,9H2,1-3H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9665 kcal/mol

Physical Properties
Molecular Weight: 255.769 g/mol	logS: -3.00965	SlogP: 1.51162	Reactive groups: 0

Topological Properties
Globularity: 0.107236	Sterimol/B1: 2.43098	Sterimol/B2: 2.48662	Sterimol/B3: 4.97188
Sterimol/B4: 6.10901	Sterimol/L: 14.7478

Surface and Volume Properties
Accessible surface: 516.849	Positive charged surface: 315.947	Negative charged surface: 200.902	Volume: 261.125
Hydrophobic surface: 434.179	Hydrophilic surface: 82.67

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

search links for this molecule:

Parent related molecule:

MMs02859773
PUBCHEM-ZINC02033209