MMsINC Database Search


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

MMsINC code: MMs01036836

Type: Neutral
Formula: C₂₃H₃₁N₅O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCCN1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C23H31N5O/c29-23-22-21(19-9-4-5-10-20(19)25-22)24-17-28(23)12-6-11-26-13-15-27(16-14-26)18-7-2-1-3-8-18/h4-5,9-10,17-18,25H,1-3,6-8,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.597 kcal/mol

Physical Properties
Molecular Weight: 393.535 g/mol	logS: -4.04209	SlogP: 3.6239	Reactive groups: 0

Topological Properties
Globularity: 0.0559573	Sterimol/B1: 2.43951	Sterimol/B2: 3.21234	Sterimol/B3: 4.73826
Sterimol/B4: 7.05674	Sterimol/L: 20.5415

Surface and Volume Properties
Accessible surface: 697.466	Positive charged surface: 517.591	Negative charged surface: 174.031	Volume: 396.25
Hydrophobic surface: 594.68	Hydrophilic surface: 102.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01036837
CHEMDIV-ZINC06809316