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MMsINC code: MMs01023448

Type: Ionized
Formula: C₂₁H₂₈ClN₄O+

SMILES:

Clc1cc(ccc1NC(=O)NCCC[NH+]1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C21H27ClN4O/c1-17-8-9-20(19(22)16-17)24-21(27)23-10-5-11-25-12-14-26(15-13-25)18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15H2,1H3,(H2,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3118 kcal/mol

Physical Properties
Molecular Weight: 387.935 g/mol	logS: -4.58226	SlogP: 2.56512	Reactive groups: 0

Topological Properties
Globularity: 0.0257161	Sterimol/B1: 2.51101	Sterimol/B2: 3.1914	Sterimol/B3: 3.73071
Sterimol/B4: 7.74216	Sterimol/L: 21.8951

Surface and Volume Properties
Accessible surface: 718.579	Positive charged surface: 474.924	Negative charged surface: 243.655	Volume: 389
Hydrophobic surface: 624.063	Hydrophilic surface: 94.516

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

MMs01023447
CHEMDIV-ZINC06785754