MMsINC Database Search


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

MMsINC code: MMs01144005

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(NCc1ccccc1)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C23H25N5O/c1-27(2)22-19-16-28(23(29)24-15-17-9-5-3-6-10-17)14-13-20(19)25-21(26-22)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2139 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -5.19812	SlogP: 4.01027	Reactive groups: 0

Topological Properties
Globularity: 0.0949307	Sterimol/B1: 2.29148	Sterimol/B2: 2.47854	Sterimol/B3: 6.82095
Sterimol/B4: 8.12215	Sterimol/L: 18.5252

Surface and Volume Properties
Accessible surface: 689.24	Positive charged surface: 476.064	Negative charged surface: 208.094	Volume: 388.125
Hydrophobic surface: 629.065	Hydrophilic surface: 60.175

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.