MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02330076

Type: Tautomer
Formula: C₁₇H₂₄ClN₃

SMILES:

Clc1cc2nccc(NCCCCN(CC)CC)c2cc1

InChI:

InChI=1/C17H24ClN3/c1-3-21(4-2)12-6-5-10-19-16-9-11-20-17-13-14(18)7-8-15(16)17/h7-9,11,13H,3-6,10,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6216 kcal/mol

Physical Properties
Molecular Weight: 305.853 g/mol	logS: -3.46002	SlogP: 4.4221	Reactive groups: 0

Topological Properties
Globularity: 0.0338139	Sterimol/B1: 2.34225	Sterimol/B2: 2.62566	Sterimol/B3: 4.81612
Sterimol/B4: 6.96437	Sterimol/L: 18.5774

Surface and Volume Properties
Accessible surface: 601.603	Positive charged surface: 394.609	Negative charged surface: 201.384	Volume: 312.625
Hydrophobic surface: 522.218	Hydrophilic surface: 79.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Parent related molecule:

MMs02330075
NCID-ZINC01700324