MMsINC Database Search


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

MMsINC code: MMs00402288

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O(C)c1cc2c(ncc(NC(=O)NCCN3CCCCC3)c2O)cc1

InChI:

InChI=1/C18H24N4O3/c1-25-13-5-6-15-14(11-13)17(23)16(12-20-15)21-18(24)19-7-10-22-8-3-2-4-9-22/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,23)(H2,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6388 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -2.3572	SlogP: 2.5564	Reactive groups: 0

Topological Properties
Globularity: 0.0157922	Sterimol/B1: 2.873	Sterimol/B2: 3.54795	Sterimol/B3: 3.72727
Sterimol/B4: 4.67016	Sterimol/L: 21.5869

Surface and Volume Properties
Accessible surface: 627.278	Positive charged surface: 494.795	Negative charged surface: 127.586	Volume: 333.125
Hydrophobic surface: 493.068	Hydrophilic surface: 134.21

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00402289
ASINEX-ZINC04907751