MMsINC Database Search


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MMsINC code: MMs01771842

Type: Ionized
Formula: C₁₂H₂₇N₃O₂+2

SMILES:

OC1CCC[NH2+]C1CN1CC[NH+](CC1)CCO

InChI:

InChI=1/C12H25N3O2/c16-9-8-14-4-6-15(7-5-14)10-11-12(17)2-1-3-13-11/h11-13,16-17H,1-10H2/p+2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0058 kcal/mol

Physical Properties
Molecular Weight: 245.367 g/mol	logS: 0.59938	SlogP: -3.7341	Reactive groups: 0

Topological Properties
Globularity: 0.080264	Sterimol/B1: 2.81878	Sterimol/B2: 3.10163	Sterimol/B3: 3.60199
Sterimol/B4: 4.59287	Sterimol/L: 15.0724

Surface and Volume Properties
Accessible surface: 488.044	Positive charged surface: 451.353	Negative charged surface: 36.692	Volume: 258.625
Hydrophobic surface: 363.773	Hydrophilic surface: 124.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01771841
IBS-ZINC01701861