MMsINC Database Search


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

MMsINC code: MMs00381676

Type: Neutral
Formula: C₁₈H₂₈ClN₆+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2nnnn2C(CC)(C)C)c(cc1)C

InChI:

InChI=1/C18H27ClN6/c1-5-18(3,4)25-17(20-21-22-25)13-23-8-10-24(11-9-23)16-12-15(19)7-6-14(16)2/h6-7,12H,5,8-11,13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0346 kcal/mol

Physical Properties
Molecular Weight: 363.917 g/mol	logS: -2.8571	SlogP: 2.26302	Reactive groups: 0

Topological Properties
Globularity: 0.0880364	Sterimol/B1: 2.40311	Sterimol/B2: 4.73596	Sterimol/B3: 4.86181
Sterimol/B4: 6.29604	Sterimol/L: 18.2374

Surface and Volume Properties
Accessible surface: 617.723	Positive charged surface: 371.89	Negative charged surface: 211.398	Volume: 364.75
Hydrophobic surface: 516.207	Hydrophilic surface: 101.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00381677
ASINEX-ZINC04850354