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MMsINC code: MMs00866081

Type: Neutral
Formula: C₂₄H₂₅ClN₅+

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N2CC[NH+](CC2)C)-c2ccccc2)ccc1C

InChI:

InChI=1/C24H24ClN5/c1-17-8-9-19(14-21(17)25)30-15-20(18-6-4-3-5-7-18)22-23(26-16-27-24(22)30)29-12-10-28(2)11-13-29/h3-9,14-16H,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.588 kcal/mol

Physical Properties
Molecular Weight: 418.952 g/mol	logS: -7.11472	SlogP: 3.38402	Reactive groups: 0

Topological Properties
Globularity: 0.0487176	Sterimol/B1: 3.56426	Sterimol/B2: 3.94236	Sterimol/B3: 5.7509
Sterimol/B4: 5.96497	Sterimol/L: 18.5749

Surface and Volume Properties
Accessible surface: 668.053	Positive charged surface: 452.568	Negative charged surface: 212.727	Volume: 411.25
Hydrophobic surface: 560.495	Hydrophilic surface: 107.558

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs00866082
CHEMDIV-ZINC01455563