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CHEMDIV-ZINC04118722

MMsINC code: MMs00927855

Type: Ionized
Formula: C₂₃H₂₆ClN₄O₂+

SMILES:

Clc1cc(NC(=O)c2c3c(cccc3)c(nc2)N2CC[NH+](CC2)CC)c(OC)cc1

InChI:

InChI=1/C23H25ClN4O2/c1-3-27-10-12-28(13-11-27)22-18-7-5-4-6-17(18)19(15-25-22)23(29)26-20-14-16(24)8-9-21(20)30-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.505 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.94 g/mol	logS: -5.3475	SlogP: 2.8739	Reactive groups: 0

Topological Properties
Globularity: 0.0671207	Sterimol/B1: 3.45588	Sterimol/B2: 3.81932	Sterimol/B3: 4.5672
Sterimol/B4: 7.49233	Sterimol/L: 20.5648

Surface and Volume Properties
Accessible surface: 715.523	Positive charged surface: 478.315	Negative charged surface: 227.325	Volume: 411.25
Hydrophobic surface: 614.54	Hydrophilic surface: 100.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00927854
CHEMDIV-ZINC04118722