MMsINC Database Search


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

MMsINC code: MMs01804110

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O(C)c1cccc(-c2nc(N3CCN(CC3)c3ccccc3)c3c(n2)cccc3)c1O

InChI:

InChI=1/C25H24N4O2/c1-31-22-13-7-11-20(23(22)30)24-26-21-12-6-5-10-19(21)25(27-24)29-16-14-28(15-17-29)18-8-3-2-4-9-18/h2-13,30H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=226.134 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -6.61777	SlogP: 4.3376	Reactive groups: 0

Topological Properties
Globularity: 0.0446854	Sterimol/B1: 3.15502	Sterimol/B2: 3.45558	Sterimol/B3: 3.7263
Sterimol/B4: 9.96438	Sterimol/L: 20.3813

Surface and Volume Properties
Accessible surface: 695.044	Positive charged surface: 465.288	Negative charged surface: 220.012	Volume: 400.125
Hydrophobic surface: 608.274	Hydrophilic surface: 86.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.