MMsINC Database Search


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

MMsINC code: MMs02157503

Type: Neutral
Formula: C₂₃H₂₄N₆S

SMILES:

s1cc(c2c1ncnc2N1CCN(CC1)c1ncc(cn1)CCC)-c1ccccc1

InChI:

InChI=1/C23H24N6S/c1-2-6-17-13-24-23(25-14-17)29-11-9-28(10-12-29)21-20-19(18-7-4-3-5-8-18)15-30-22(20)27-16-26-21/h3-5,7-8,13-16H,2,6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.272 kcal/mol

Physical Properties
Molecular Weight: 416.553 g/mol	logS: -7.78382	SlogP: 4.42737	Reactive groups: 0

Topological Properties
Globularity: 0.0666266	Sterimol/B1: 3.49473	Sterimol/B2: 3.74549	Sterimol/B3: 4.70134
Sterimol/B4: 6.08751	Sterimol/L: 18.7965

Surface and Volume Properties
Accessible surface: 658.921	Positive charged surface: 458.452	Negative charged surface: 196.671	Volume: 399.125
Hydrophobic surface: 532.879	Hydrophilic surface: 126.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.