MMsINC Database Search


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

MMsINC code: MMs00927259

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(c1ccc(NC(=O)CN2CCN(CC2)c2ncccc2)cc1)c1ccccc1

InChI:

InChI=1/C23H24N4O2/c28-23(18-26-14-16-27(17-15-26)22-8-4-5-13-24-22)25-19-9-11-21(12-10-19)29-20-6-2-1-3-7-20/h1-13H,14-18H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.864 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.19128	SlogP: 3.6346	Reactive groups: 0

Topological Properties
Globularity: 0.0333833	Sterimol/B1: 2.4858	Sterimol/B2: 2.95741	Sterimol/B3: 4.02561
Sterimol/B4: 8.17213	Sterimol/L: 20.3319

Surface and Volume Properties
Accessible surface: 686.126	Positive charged surface: 473.235	Negative charged surface: 212.89	Volume: 381.375
Hydrophobic surface: 627.721	Hydrophilic surface: 58.405

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00927260
CHEMDIV-ZINC04111685