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CHEMDIV-ZINC00205932

MMsINC code: MMs00839628

Type: Ionized
Formula: C₂₀H₂₂ClN₂O+

SMILES:

Clc1cc2c(NC(=O)C([NH+]3CCCCC3)C2c2ccccc2)cc1

InChI:

InChI=1/C20H21ClN2O/c21-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20(24)22-17)23-11-5-2-6-12-23/h1,3-4,7-10,13,18-19H,2,5-6,11-12H2,(H,22,24)/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.226 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -4.77524	SlogP: 2.8614	Reactive groups: 0

Topological Properties
Globularity: 0.321835	Sterimol/B1: 2.40626	Sterimol/B2: 3.83249	Sterimol/B3: 4.79722
Sterimol/B4: 8.85634	Sterimol/L: 13.4025

Surface and Volume Properties
Accessible surface: 555.47	Positive charged surface: 333.654	Negative charged surface: 221.816	Volume: 334
Hydrophobic surface: 492.021	Hydrophilic surface: 63.449

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:

MMs00839627
CHEMDIV-ZINC00205932