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PUBCHEM-ZINC06424080

MMsINC code: MMs03724027

Type: Ionized
Formula: C₂₃H₂₈ClN₅O+2

SMILES:

Clc1ccccc1NC(=O)C[NH+]1CCC[NH+](CC1)Cc1cn[nH]c1-c1ccccc1

InChI:

InChI=1/C23H26ClN5O/c24-20-9-4-5-10-21(20)26-22(30)17-29-12-6-11-28(13-14-29)16-19-15-25-27-23(19)18-7-2-1-3-8-18/h1-5,7-10,15H,6,11-14,16-17H2,(H,25,27)(H,26,30)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.53 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.964 g/mol	logS: -5.01799	SlogP: 1.3087	Reactive groups: 0

Topological Properties
Globularity: 0.10506	Sterimol/B1: 2.46877	Sterimol/B2: 3.85013	Sterimol/B3: 4.88045
Sterimol/B4: 8.53175	Sterimol/L: 18.6714

Surface and Volume Properties
Accessible surface: 685.823	Positive charged surface: 445.959	Negative charged surface: 239.864	Volume: 421
Hydrophobic surface: 568.967	Hydrophilic surface: 116.856

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs03724026
PUBCHEM-ZINC06424080