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CHEMDIV-ZINC06781731

MMsINC code: MMs01021977

Type: Ionized
Formula: C₂₃H₂₈ClN₄O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCCNC(=O)Cc2noc3c2cccc3)c(cc1)C

InChI:

InChI=1/C23H27ClN4O2/c1-17-7-8-18(24)15-21(17)28-13-11-27(12-14-28)10-4-9-25-23(29)16-20-19-5-2-3-6-22(19)30-26-20/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6568 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.956 g/mol	logS: -5.07905	SlogP: 2.24349	Reactive groups: 0

Topological Properties
Globularity: 0.036049	Sterimol/B1: 2.18608	Sterimol/B2: 3.07883	Sterimol/B3: 4.61344
Sterimol/B4: 6.86397	Sterimol/L: 22.9045

Surface and Volume Properties
Accessible surface: 732.805	Positive charged surface: 456.133	Negative charged surface: 272.061	Volume: 416.625
Hydrophobic surface: 640.983	Hydrophilic surface: 91.822

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

MMs01021976
CHEMDIV-ZINC06781731