MMsINC Database Search


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

MMsINC code: MMs02886365

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O=C(NCCC(C)C)c1c2nc3c(nc2n(c1N)-c1cc(cc(c1)C)C)cccc3

InChI:

InChI=1/C24H27N5O/c1-14(2)9-10-26-24(30)20-21-23(28-19-8-6-5-7-18(19)27-21)29(22(20)25)17-12-15(3)11-16(4)13-17/h5-8,11-14H,9-10,25H2,1-4H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.591 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -7.0558	SlogP: 4.54864	Reactive groups: 0

Topological Properties
Globularity: 0.0757302	Sterimol/B1: 2.59407	Sterimol/B2: 4.77332	Sterimol/B3: 6.05327
Sterimol/B4: 10.0129	Sterimol/L: 18.3834

Surface and Volume Properties
Accessible surface: 744.022	Positive charged surface: 480.941	Negative charged surface: 263.081	Volume: 403.5
Hydrophobic surface: 578.149	Hydrophilic surface: 165.873

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.