MMsINC Database Search


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MMsINC code: MMs02125480

Type: Neutral
Formula: C₁₈H₂₇ClN₃+

SMILES:

Clc1cc2nccc(NC(CCC[NH+](CC)CC)C)c2cc1

InChI:

InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(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)=54.7621 kcal/mol

Physical Properties
Molecular Weight: 320.888 g/mol	logS: -3.76284	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.131016	Sterimol/B1: 2.58046	Sterimol/B2: 5.0396	Sterimol/B3: 5.8193
Sterimol/B4: 7.14184	Sterimol/L: 15.5494

Surface and Volume Properties
Accessible surface: 621.577	Positive charged surface: 411.543	Negative charged surface: 204.548	Volume: 337
Hydrophobic surface: 511.767	Hydrophilic surface: 109.81

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02125481
LOPAC-ZINC01530861