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CHEMBRIDGE-ZINC04811077

MMsINC code: MMs00789602

Type: Ionized
Formula: C₂₅H₂₇ClN₃O+

SMILES:

Clc1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C25H26ClN3O/c1-28-14-16-29(17-15-28)23-13-12-21(18-22(23)26)27-25(30)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3,(H,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.516 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.964 g/mol	logS: -5.74284	SlogP: 3.4453	Reactive groups: 0

Topological Properties
Globularity: 0.06424	Sterimol/B1: 3.99866	Sterimol/B2: 4.46074	Sterimol/B3: 5.79129
Sterimol/B4: 6.20585	Sterimol/L: 19.0586

Surface and Volume Properties
Accessible surface: 728.076	Positive charged surface: 470.025	Negative charged surface: 258.051	Volume: 425.125
Hydrophobic surface: 644.322	Hydrophilic surface: 83.754

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

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:

MMs00789601
CHEMBRIDGE-ZINC04811077