MMsINC Database Search


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

MMsINC code: MMs01175577

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N(CC)CC)-c2ccccc2)CC1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.939 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -6.48524	SlogP: 4.76309	Reactive groups: 0

Topological Properties
Globularity: 0.0719781	Sterimol/B1: 1.969	Sterimol/B2: 2.84121	Sterimol/B3: 5.79758
Sterimol/B4: 10.9414	Sterimol/L: 17.8109

Surface and Volume Properties
Accessible surface: 691.186	Positive charged surface: 441.89	Negative charged surface: 243.888	Volume: 409.125
Hydrophobic surface: 604.185	Hydrophilic surface: 87.001

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.