MMsINC Database Search


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

MMsINC code: MMs02358634

Type: Neutral
Formula: C₁₁H₂₃N₃O₃

SMILES:

OC(=O)C(N)CCCCNC(=O)C(N)C(C)C

InChI:

InChI=1/C11H23N3O3/c1-7(2)9(13)10(15)14-6-4-3-5-8(12)11(16)17/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.074 kcal/mol

Physical Properties
Molecular Weight: 245.323 g/mol	logS: -0.47773	SlogP: -0.3319	Reactive groups: 0

Topological Properties
Globularity: 0.0590184	Sterimol/B1: 2.39273	Sterimol/B2: 2.51805	Sterimol/B3: 4.63513
Sterimol/B4: 4.86073	Sterimol/L: 16.3161

Surface and Volume Properties
Accessible surface: 512.584	Positive charged surface: 364.71	Negative charged surface: 147.874	Volume: 246.375
Hydrophobic surface: 246.234	Hydrophilic surface: 266.35

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02358635
NCID-ZINC01737898