MMsINC Database Search


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

MMsINC code: MMs03848512

Type: Ionized
Formula: C₂₀H₂₇N₄O₂S+

SMILES:

S=C(Nc1ccc(OC)cc1)N(Cc1cccnc1)CC[NH+]1CCOCC1

InChI:

InChI=1/C20H26N4O2S/c1-25-19-6-4-18(5-7-19)22-20(27)24(16-17-3-2-8-21-15-17)10-9-23-11-13-26-14-12-23/h2-8,15H,9-14,16H2,1H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.088 kcal/mol

Physical Properties
Molecular Weight: 387.528 g/mol	logS: -3.5009	SlogP: 1.4707	Reactive groups: 0

Topological Properties
Globularity: 0.0827382	Sterimol/B1: 3.17537	Sterimol/B2: 3.7513	Sterimol/B3: 4.02345
Sterimol/B4: 8.95263	Sterimol/L: 19.2839

Surface and Volume Properties
Accessible surface: 679.552	Positive charged surface: 501.234	Negative charged surface: 178.318	Volume: 387.125
Hydrophobic surface: 556.081	Hydrophilic surface: 123.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs03848511
PUBCHEM-ZINC06714985