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MMsINC code: MMs03043544

Type: Ionized
Formula: C₂₀H₂₈ClN₄+

SMILES:

Clc1cc(-n2nc(c3CCCCNc23)C2[NH+](CCCC2)C)ccc1C

InChI:

InChI=1/C20H27ClN4/c1-14-9-10-15(13-17(14)21)25-20-16(7-3-5-11-22-20)19(23-25)18-8-4-6-12-24(18)2/h9-10,13,18,22H,3-8,11-12H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5305 kcal/mol

Physical Properties
Molecular Weight: 359.925 g/mol	logS: -3.88281	SlogP: 3.41749	Reactive groups: 0

Topological Properties
Globularity: 0.125242	Sterimol/B1: 2.47622	Sterimol/B2: 4.17551	Sterimol/B3: 4.43308
Sterimol/B4: 9.75113	Sterimol/L: 15.0118

Surface and Volume Properties
Accessible surface: 623.738	Positive charged surface: 445.978	Negative charged surface: 177.76	Volume: 361.75
Hydrophobic surface: 574.866	Hydrophilic surface: 48.872

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:

MMs03043543
PUBCHEM-ZINC03690317