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CHEMDIV-ZINC06744408

MMsINC code: MMs01008675

Type: Ionized
Formula: C₂₂H₂₉ClNO+

SMILES:

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

InChI:

InChI=1/C22H28ClNO/c1-2-22(25,19-11-13-20(23)14-12-19)21(18-9-5-3-6-10-18)17-24-15-7-4-8-16-24/h3,5-6,9-14,21,25H,2,4,7-8,15-17H2,1H3/p+1/t21-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6152 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.933 g/mol	logS: -4.75075	SlogP: 4.1017	Reactive groups: 0

Topological Properties
Globularity: 0.176296	Sterimol/B1: 2.45644	Sterimol/B2: 3.73188	Sterimol/B3: 4.0809
Sterimol/B4: 10.0803	Sterimol/L: 16.3087

Surface and Volume Properties
Accessible surface: 611.255	Positive charged surface: 398.266	Negative charged surface: 212.989	Volume: 375.25
Hydrophobic surface: 565.255	Hydrophilic surface: 46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01008674
CHEMDIV-ZINC06744408