MMsINC Database Search


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

MMsINC code: MMs02537748

Type: Neutral
Formula: C₁₉H₂₆N₄O₂

SMILES:

O=C1NC(=[NH+]C([O-])=C1CCCC)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H26N4O2/c1-2-3-9-16-17(24)20-19(21-18(16)25)23-12-10-22(11-13-23)14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H2,20,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.97443 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -3.97842	SlogP: 0.4693	Reactive groups: 0

Topological Properties
Globularity: 0.0501492	Sterimol/B1: 2.20005	Sterimol/B2: 4.10765	Sterimol/B3: 4.92975
Sterimol/B4: 5.14175	Sterimol/L: 20.0504

Surface and Volume Properties
Accessible surface: 627.574	Positive charged surface: 444.183	Negative charged surface: 183.391	Volume: 341.625
Hydrophobic surface: 494.82	Hydrophilic surface: 132.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 3
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

MMs02537749
NIH-ZINC06498624