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CHEMDIV-ZINC02457345

MMsINC code: MMs00876353

Type: Ionized
Formula: C₂₂H₂₇ClN₃O₃+

SMILES:

Clc1ccc(cc1)C([NH+]1CCN(CC1)C(=O)c1occc1)C(=O)NC1CCCC1

InChI:

InChI=1/C22H26ClN3O3/c23-17-9-7-16(8-10-17)20(21(27)24-18-4-1-2-5-18)25-11-13-26(14-12-25)22(28)19-6-3-15-29-19/h3,6-10,15,18,20H,1-2,4-5,11-14H2,(H,24,27)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7442 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.929 g/mol	logS: -4.82961	SlogP: 2.1693	Reactive groups: 0

Topological Properties
Globularity: 0.0851213	Sterimol/B1: 3.28509	Sterimol/B2: 4.10067	Sterimol/B3: 4.19467
Sterimol/B4: 10.2696	Sterimol/L: 16.6535

Surface and Volume Properties
Accessible surface: 700.719	Positive charged surface: 426.317	Negative charged surface: 274.401	Volume: 400.375
Hydrophobic surface: 626.876	Hydrophilic surface: 73.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00876352
CHEMDIV-ZINC02457345