MMsINC Database Search


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MMsINC code: MMs02865644

Type: Ionized
Formula: C₁₉H₂₃ClNO+

SMILES:

Clc1ccc(cc1)C(O)(C1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C19H22ClNO/c1-21-13-11-17(12-14-21)19(22,15-5-3-2-4-6-15)16-7-9-18(20)10-8-16/h2-10,17,22H,11-14H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7425 kcal/mol

Physical Properties
Molecular Weight: 316.852 g/mol	logS: -4.1603	SlogP: 2.8121	Reactive groups: 0

Topological Properties
Globularity: 0.174574	Sterimol/B1: 3.9616	Sterimol/B2: 3.97192	Sterimol/B3: 6.28489
Sterimol/B4: 6.39358	Sterimol/L: 13.7665

Surface and Volume Properties
Accessible surface: 558.213	Positive charged surface: 359.672	Negative charged surface: 198.54	Volume: 323.125
Hydrophobic surface: 494.893	Hydrophilic surface: 63.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02865643
PUBCHEM-ZINC02047990