MMsINC Database Search


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MMsINC code: MMs02446021

Type: Neutral
Formula: C₁₈H₂₅ClN₃+

SMILES:

Clc1cc2nccc(NC(\C=C/C[NH+](CC)CC)C)c2cc1

InChI:

InChI=1/C18H24ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h6-11,13-14H,4-5,12H2,1-3H3,(H,20,21)/p+1/b7-6-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1852 kcal/mol

Physical Properties
Molecular Weight: 318.872 g/mol	logS: -3.86512	SlogP: 3.1695	Reactive groups: 0

Topological Properties
Globularity: 0.18473	Sterimol/B1: 4.1487	Sterimol/B2: 4.56048	Sterimol/B3: 4.75575
Sterimol/B4: 7.07447	Sterimol/L: 15.6846

Surface and Volume Properties
Accessible surface: 588.528	Positive charged surface: 379.608	Negative charged surface: 206.54	Volume: 333.5
Hydrophobic surface: 472.8	Hydrophilic surface: 115.728

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

MMs02446022
NCID-ZINC05179619