MMsINC Database Search


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

CHEMDIV-ZINC04885935

MMsINC code: MMs00961365

Type: Ionized
Formula: C₂₀H₂₄N₃OS+

SMILES:

s1c2nc3cc(ccc3cc2cc1C(=O)NCC1[NH+](CCC1)CC)C

InChI:

InChI=1/C20H23N3OS/c1-3-23-8-4-5-16(23)12-21-19(24)18-11-15-10-14-7-6-13(2)9-17(14)22-20(15)25-18/h6-7,9-11,16H,3-5,8,12H2,1-2H3,(H,21,24)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7602 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -5.76441	SlogP: 2.55492	Reactive groups: 0

Topological Properties
Globularity: 0.0213563	Sterimol/B1: 2.48193	Sterimol/B2: 2.67525	Sterimol/B3: 4.10801
Sterimol/B4: 5.94928	Sterimol/L: 20.6999

Surface and Volume Properties
Accessible surface: 633.707	Positive charged surface: 401.86	Negative charged surface: 221.331	Volume: 352.25
Hydrophobic surface: 529.89	Hydrophilic surface: 103.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00961364
CHEMDIV-ZINC04885935