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MMsINC code: MMs02368266

Type: Tautomer
Formula: C₂₃H₃₂ClN₃+2

SMILES:

ClCC[NH+]1CC[NH+](CC1)CCCN1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C23H30ClN3/c24-12-15-26-18-16-25(17-19-26)13-5-14-27-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)27/h1-4,6-9H,5,10-19H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.03 kcal/mol

Physical Properties
Molecular Weight: 385.983 g/mol	logS: -4.21794	SlogP: 1.33554	Reactive groups: 1

Topological Properties
Globularity: 0.13418	Sterimol/B1: 2.53778	Sterimol/B2: 3.69744	Sterimol/B3: 5.03205
Sterimol/B4: 9.83684	Sterimol/L: 17.4077

Surface and Volume Properties
Accessible surface: 688.806	Positive charged surface: 470.324	Negative charged surface: 218.482	Volume: 405.25
Hydrophobic surface: 570.929	Hydrophilic surface: 117.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs02368265
NCID-ZINC01762954