MMsINC Database Search


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

MMsINC code: MMs01171426

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(Nc1cc(ccc1)C)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1

InChI:

InChI=1/C22H29N5O/c1-15-7-10-26(11-8-15)21-19-14-27(12-9-20(19)23-17(3)24-21)22(28)25-18-6-4-5-16(2)13-18/h4-6,13,15H,7-12,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5131 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -4.304	SlogP: 4.18631	Reactive groups: 0

Topological Properties
Globularity: 0.0614007	Sterimol/B1: 2.94451	Sterimol/B2: 4.58092	Sterimol/B3: 5.50158
Sterimol/B4: 6.80715	Sterimol/L: 18.0545

Surface and Volume Properties
Accessible surface: 687.666	Positive charged surface: 500.891	Negative charged surface: 186.775	Volume: 383.75
Hydrophobic surface: 597.917	Hydrophilic surface: 89.749

Pharmacophoric Properties
Hydrogen bond donors: 1	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.