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MMsINC code: MMs00956392

Type: Ionized
Formula: C₂₁H₂₈ClN₄O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCCNC(=O)Nc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C21H27ClN4O2/c1-28-20-8-6-18(7-9-20)24-21(27)23-10-3-11-25-12-14-26(15-13-25)19-5-2-4-17(22)16-19/h2,4-9,16H,3,10-15H2,1H3,(H2,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6002 kcal/mol

Physical Properties
Molecular Weight: 403.934 g/mol	logS: -4.15872	SlogP: 2.2653	Reactive groups: 0

Topological Properties
Globularity: 0.0435599	Sterimol/B1: 2.79712	Sterimol/B2: 3.43903	Sterimol/B3: 4.77344
Sterimol/B4: 6.77122	Sterimol/L: 23.7438

Surface and Volume Properties
Accessible surface: 732.53	Positive charged surface: 506.288	Negative charged surface: 226.242	Volume: 399.75
Hydrophobic surface: 626.885	Hydrophilic surface: 105.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00956391
CHEMDIV-ZINC04791785