MMsINC Database Search


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

MMsINC code: MMs01169688

Type: Neutral
Formula: C₂₁H₂₉N₅O

SMILES:

O=C(NC(C)(C)C)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C21H29N5O/c1-6-25(5)19-16-14-26(20(27)24-21(2,3)4)13-12-17(16)22-18(23-19)15-10-8-7-9-11-15/h7-11H,6,12-14H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6851 kcal/mol

Physical Properties
Molecular Weight: 367.497 g/mol	logS: -4.73906	SlogP: 3.73227	Reactive groups: 0

Topological Properties
Globularity: 0.0990091	Sterimol/B1: 2.14572	Sterimol/B2: 3.20671	Sterimol/B3: 5.10959
Sterimol/B4: 9.43053	Sterimol/L: 17.882

Surface and Volume Properties
Accessible surface: 671.938	Positive charged surface: 472.269	Negative charged surface: 193.162	Volume: 376.5
Hydrophobic surface: 555.305	Hydrophilic surface: 116.633

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.