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MMsINC code: MMs01136051

Type: Neutral
Formula: C₂₁H₂₅ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2n(c1NC1CCCCC1)C(=CC(=C2)C)C

InChI:

InChI=1/C21H24ClN3/c1-14-12-15(2)25-19(13-14)24-20(16-8-10-17(22)11-9-16)21(25)23-18-6-4-3-5-7-18/h8-13,18,23H,3-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1501 kcal/mol

Physical Properties
Molecular Weight: 354.905 g/mol	logS: -5.93622	SlogP: 5.6449	Reactive groups: 0

Topological Properties
Globularity: 0.0968411	Sterimol/B1: 3.5253	Sterimol/B2: 3.70579	Sterimol/B3: 5.12967
Sterimol/B4: 6.55424	Sterimol/L: 15.1309

Surface and Volume Properties
Accessible surface: 616.888	Positive charged surface: 399.398	Negative charged surface: 217.49	Volume: 358.625
Hydrophobic surface: 569.873	Hydrophilic surface: 47.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01136052
COMGENEX-ZINC04382864