MMsINC Database Search


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

MMsINC code: MMs00945334

Type: Neutral
Formula: C₂₃H₂₅N₅O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H25N5O3/c29-21(16-28-17-25-20-9-5-4-8-19(20)23(28)31)24-14-22(30)27-12-10-26(11-13-27)15-18-6-2-1-3-7-18/h1-9,17H,10-16H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.28 kcal/mol

Physical Properties
Molecular Weight: 419.485 g/mol	logS: -4.03552	SlogP: 1.5292	Reactive groups: 0

Topological Properties
Globularity: 0.0406679	Sterimol/B1: 2.57052	Sterimol/B2: 2.91647	Sterimol/B3: 4.85916
Sterimol/B4: 8.43474	Sterimol/L: 21.1285

Surface and Volume Properties
Accessible surface: 719.832	Positive charged surface: 482.794	Negative charged surface: 237.038	Volume: 399.875
Hydrophobic surface: 565.534	Hydrophilic surface: 154.298

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00945335
CHEMDIV-ZINC04731081