MMsINC Database Search


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MMsINC code: MMs00180502

Type: Neutral
Formula: C₁₈H₁₉ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH+](Cc1ccccc1)C

InChI:

InChI=1/C18H18ClN3/c1-22(12-14-5-3-2-4-6-14)13-16-11-20-21-18(16)15-7-9-17(19)10-8-15/h2-11H,12-13H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.082 kcal/mol

Physical Properties
Molecular Weight: 312.824 g/mol	logS: -4.56535	SlogP: 3.4778	Reactive groups: 0

Topological Properties
Globularity: 0.171984	Sterimol/B1: 2.53662	Sterimol/B2: 2.64285	Sterimol/B3: 4.80764
Sterimol/B4: 9.35435	Sterimol/L: 13.4254

Surface and Volume Properties
Accessible surface: 528.49	Positive charged surface: 325.833	Negative charged surface: 202.657	Volume: 313.375
Hydrophobic surface: 441.926	Hydrophilic surface: 86.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00180503
ASINEX-ZINC00819507