MMsINC Database Search


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

MMsINC code: MMs03506498

Type: Ionized
Formula: C₁₀H₂₇N₃O₂+2

SMILES:

OC(C[NH2+]CCNCC[NH2+]CC(O)C)C

InChI:

InChI=1/C10H25N3O2/c1-9(14)7-12-5-3-11-4-6-13-8-10(2)15/h9-15H,3-8H2,1-2H3/p+2/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.465 kcal/mol

Physical Properties
Molecular Weight: 221.345 g/mol	logS: 0.90808	SlogP: -3.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0253701	Sterimol/B1: 2.73809	Sterimol/B2: 2.81584	Sterimol/B3: 3.14265
Sterimol/B4: 3.45847	Sterimol/L: 19.2881

Surface and Volume Properties
Accessible surface: 533.956	Positive charged surface: 464.283	Negative charged surface: 69.6728	Volume: 247.375
Hydrophobic surface: 336.666	Hydrophilic surface: 197.29

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

Parent related molecule:

MMs03506497
PUBCHEM-ZINC06036599