MMsINC Database Search


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

MMsINC code: MMs00920676

Type: Neutral
Formula: C₂₁H₂₆N₃S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C21H25N3S/c1-15-8-13-19-23-20(16-9-11-18(25-2)12-10-16)21(24(19)14-15)22-17-6-4-3-5-7-17/h8-14,17,22H,3-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7615 kcal/mol

Physical Properties
Molecular Weight: 352.526 g/mol	logS: -5.60372	SlogP: 5.3233	Reactive groups: 0

Topological Properties
Globularity: 0.0886423	Sterimol/B1: 2.98023	Sterimol/B2: 4.1903	Sterimol/B3: 4.40311
Sterimol/B4: 8.58759	Sterimol/L: 16.4964

Surface and Volume Properties
Accessible surface: 646.652	Positive charged surface: 435.492	Negative charged surface: 211.16	Volume: 362.25
Hydrophobic surface: 552.95	Hydrophilic surface: 93.702

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00920677
CHEMDIV-ZINC03909911