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CHEMDIV-ZINC06877382

MMsINC code: MMs01052722

Type: Ionized
Formula: C₂₂H₂₇ClN₃O+

SMILES:

Clc1ccc(NC(=O)N2CC(CCC2)C[NH+]2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C22H26ClN3O/c23-20-7-9-21(10-8-20)24-22(27)26-12-3-4-17(15-26)14-25-13-11-18-5-1-2-6-19(18)16-25/h1-2,5-10,17H,3-4,11-16H2,(H,24,27)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4625 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.931 g/mol	logS: -4.51047	SlogP: 3.49147	Reactive groups: 0

Topological Properties
Globularity: 0.0651828	Sterimol/B1: 3.28096	Sterimol/B2: 3.46861	Sterimol/B3: 4.66166
Sterimol/B4: 6.77452	Sterimol/L: 20.3533

Surface and Volume Properties
Accessible surface: 679.209	Positive charged surface: 430.238	Negative charged surface: 248.971	Volume: 383.125
Hydrophobic surface: 627.22	Hydrophilic surface: 51.989

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

MMs01052721
CHEMDIV-ZINC06877382