MMsINC Database Search


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MMsINC code: MMs02301477

Type: Ionized
Formula: C₁₉H₂₁ClNO+

SMILES:

Clc1ccc(cc1)C([NH+]1CCCCC1)C(=O)c1ccccc1

InChI:

InChI=1/C19H20ClNO/c20-17-11-9-15(10-12-17)18(21-13-5-2-6-14-21)19(22)16-7-3-1-4-8-16/h1,3-4,7-12,18H,2,5-6,13-14H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7429 kcal/mol

Physical Properties
Molecular Weight: 314.836 g/mol	logS: -4.81963	SlogP: 3.4283	Reactive groups: 0

Topological Properties
Globularity: 0.162002	Sterimol/B1: 3.09738	Sterimol/B2: 3.25956	Sterimol/B3: 4.38134
Sterimol/B4: 9.51537	Sterimol/L: 14.2527

Surface and Volume Properties
Accessible surface: 556.77	Positive charged surface: 325.365	Negative charged surface: 231.405	Volume: 317.125
Hydrophobic surface: 531.268	Hydrophilic surface: 25.502

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:

MMs02301476
NCID-ZINC01665305