MMsINC Database Search


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MMsINC code: MMs01840320

Type: Ionized
Formula: C₁₂H₂₃N₄O₂+

SMILES:

O=C1N(CCN2CC[NH2+]CC2)C(=O)NC1C(C)C

InChI:

InChI=1/C12H22N4O2/c1-9(2)10-11(17)16(12(18)14-10)8-7-15-5-3-13-4-6-15/h9-10,13H,3-8H2,1-2H3,(H,14,18)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9337 kcal/mol

Physical Properties
Molecular Weight: 255.342 g/mol	logS: -0.55452	SlogP: -1.5582	Reactive groups: 0

Topological Properties
Globularity: 0.0546167	Sterimol/B1: 3.22524	Sterimol/B2: 3.5499	Sterimol/B3: 3.77551
Sterimol/B4: 4.30737	Sterimol/L: 15.7981

Surface and Volume Properties
Accessible surface: 507.603	Positive charged surface: 413.653	Negative charged surface: 93.9505	Volume: 258.75
Hydrophobic surface: 316.531	Hydrophilic surface: 191.072

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

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:

MMs01840319
IBS-ZINC02350919