MMsINC Database Search


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

MMsINC code: MMs01152172

Type: Neutral
Formula: C₂₅H₂₉N₅O

SMILES:

O=C(Nc1ccccc1CC)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1

InChI:

InChI=1/C25H29N5O/c1-4-18-11-9-10-14-21(18)27-25(31)30-16-15-22-20(17-30)24(29(3)5-2)28-23(26-22)19-12-7-6-8-13-19/h6-14H,4-5,15-17H2,1-3H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.853 kcal/mol

Physical Properties
Molecular Weight: 415.541 g/mol	logS: -6.25698	SlogP: 5.01864	Reactive groups: 0

Topological Properties
Globularity: 0.0617724	Sterimol/B1: 2.83753	Sterimol/B2: 4.07689	Sterimol/B3: 4.93218
Sterimol/B4: 8.88515	Sterimol/L: 18.7775

Surface and Volume Properties
Accessible surface: 719.593	Positive charged surface: 478.879	Negative charged surface: 235.34	Volume: 419.375
Hydrophobic surface: 626.173	Hydrophilic surface: 93.42

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.