MMsINC Database Search


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MMsINC code: MMs00411558

Type: Ionized
Formula: C₁₅H₂₁ClNO+

SMILES:

Clc1ccccc1C1[NH2+]CCC2(O)C1CCCC2

InChI:

InChI=1/C15H20ClNO/c16-13-7-2-1-5-11(13)14-12-6-3-4-8-15(12,18)9-10-17-14/h1-2,5,7,12,14,17-18H,3-4,6,8-10H2/p+1/t12-,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4427 kcal/mol

Physical Properties
Molecular Weight: 266.792 g/mol	logS: -3.32905	SlogP: 2.365	Reactive groups: 0

Topological Properties
Globularity: 0.269536	Sterimol/B1: 2.51146	Sterimol/B2: 5.03508	Sterimol/B3: 5.08092
Sterimol/B4: 6.28041	Sterimol/L: 11.8939

Surface and Volume Properties
Accessible surface: 464.191	Positive charged surface: 321.765	Negative charged surface: 142.426	Volume: 266.25
Hydrophobic surface: 401.811	Hydrophilic surface: 62.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00411557
ASINEX-ZINC04951408