MMsINC Database Search


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MMsINC code: MMs01036590

Type: Neutral
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1cc(NCc2c3c(C[NH+](C3)CC)ccc2)ccc1C

InChI:

InChI=1/C18H21ClN2/c1-3-21-11-15-6-4-5-14(17(15)12-21)10-20-16-8-7-13(2)18(19)9-16/h4-9,20H,3,10-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1361 kcal/mol

Physical Properties
Molecular Weight: 301.841 g/mol	logS: -4.14067	SlogP: 3.97812	Reactive groups: 0

Topological Properties
Globularity: 0.0773455	Sterimol/B1: 2.42733	Sterimol/B2: 3.36853	Sterimol/B3: 4.63226
Sterimol/B4: 9.27863	Sterimol/L: 14.7324

Surface and Volume Properties
Accessible surface: 568.051	Positive charged surface: 360.764	Negative charged surface: 207.287	Volume: 312.875
Hydrophobic surface: 506.546	Hydrophilic surface: 61.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs01036591
CHEMDIV-ZINC06809081