MMsINC Database Search


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

MMsINC code: MMs00885391

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3N(CCC)CCC)-c2ccccc2)cc1

InChI:

InChI=1/C25H28N4O/c1-4-15-28(16-5-2)24-23-22(19-9-7-6-8-10-19)17-29(25(23)27-18-26-24)20-11-13-21(30-3)14-12-20/h6-14,17-18H,4-5,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.65 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -7.30596	SlogP: 5.7225	Reactive groups: 0

Topological Properties
Globularity: 0.147903	Sterimol/B1: 2.41464	Sterimol/B2: 2.52684	Sterimol/B3: 7.27378
Sterimol/B4: 9.74471	Sterimol/L: 17.9733

Surface and Volume Properties
Accessible surface: 695.098	Positive charged surface: 486.501	Negative charged surface: 206.922	Volume: 411.75
Hydrophobic surface: 581.881	Hydrophilic surface: 113.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.