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MMsINC code: MMs02379956

Type: Neutral
Formula: C₁₈H₂₅ClN₃+

SMILES:

Clc1cc2nccc(NCC3CC[NH+](C3)CCCC)c2cc1

InChI:

InChI=1/C18H24ClN3/c1-2-3-9-22-10-7-14(13-22)12-21-17-6-8-20-18-11-15(19)4-5-16(17)18/h4-6,8,11,14H,2-3,7,9-10,12-13H2,1H3,(H,20,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6887 kcal/mol

Physical Properties
Molecular Weight: 318.872 g/mol	logS: -3.84881	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.023038	Sterimol/B1: 2.75171	Sterimol/B2: 3.30901	Sterimol/B3: 4.15662
Sterimol/B4: 5.83424	Sterimol/L: 20.1958

Surface and Volume Properties
Accessible surface: 619.003	Positive charged surface: 429.935	Negative charged surface: 183.31	Volume: 326.875
Hydrophobic surface: 544.436	Hydrophilic surface: 74.567

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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Ions/Tautomers related molecules

MMs02379957
NCID-ZINC02048046