MMsINC Database Search


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MMsINC code: MMs02337876

Type: Neutral
Formula: C₁₇H₂₅ClN₃+

SMILES:

Clc1cc2nccc(NCCCC([NH+](C)C)(C)C)c2cc1

InChI:

InChI=1/C17H24ClN3/c1-17(2,21(3)4)9-5-10-19-15-8-11-20-16-12-13(18)6-7-14(15)16/h6-8,11-12H,5,9-10H2,1-4H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2859 kcal/mol

Physical Properties
Molecular Weight: 306.861 g/mol	logS: -3.43563	SlogP: 3.0034	Reactive groups: 0

Topological Properties
Globularity: 0.0377662	Sterimol/B1: 2.51673	Sterimol/B2: 3.06951	Sterimol/B3: 4.67597
Sterimol/B4: 6.88042	Sterimol/L: 18.3751

Surface and Volume Properties
Accessible surface: 579.535	Positive charged surface: 399.876	Negative charged surface: 174.91	Volume: 320.875
Hydrophobic surface: 471.447	Hydrophilic surface: 108.088

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02337877
NCID-ZINC01710682