MMsINC Database Search


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MMsINC code: MMs02339181

Type: Neutral
Formula: C₁₉H₂₉ClN₃+

SMILES:

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

InChI:

InChI=1/C19H29ClN3/c1-5-23(4,6-2)13-7-8-15(3)22-18-11-12-21-19-14-16(20)9-10-17(18)19/h9-12,14-15H,5-8,13H2,1-4H3,(H,21,22)/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.169 kcal/mol

Physical Properties
Molecular Weight: 334.915 g/mol	logS: -3.65685	SlogP: 4.9552	Reactive groups: 0

Topological Properties
Globularity: 0.11716	Sterimol/B1: 2.89438	Sterimol/B2: 4.44393	Sterimol/B3: 5.21383
Sterimol/B4: 7.36261	Sterimol/L: 16.0329

Surface and Volume Properties
Accessible surface: 608.297	Positive charged surface: 402.382	Negative charged surface: 201.644	Volume: 346
Hydrophobic surface: 494.033	Hydrophilic surface: 114.264

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: no related molecules available.