MMsINC Database Search


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MMsINC code: MMs02553163

Type: Ionized
Formula: C₁₂H₂₂N₃O₂+

SMILES:

O=C(N1CCC(CC1)C(=O)N)C1[NH2+]CCCC1

InChI:

InChI=1/C12H21N3O2/c13-11(16)9-4-7-15(8-5-9)12(17)10-3-1-2-6-14-10/h9-10,14H,1-8H2,(H2,13,16)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2929 kcal/mol

Physical Properties
Molecular Weight: 240.327 g/mol	logS: -0.74124	SlogP: -1.1738	Reactive groups: 0

Topological Properties
Globularity: 0.09495	Sterimol/B1: 2.35777	Sterimol/B2: 3.45907	Sterimol/B3: 3.92272
Sterimol/B4: 6.09437	Sterimol/L: 13.6227

Surface and Volume Properties
Accessible surface: 463.35	Positive charged surface: 376.529	Negative charged surface: 86.8208	Volume: 241.75
Hydrophobic surface: 296.609	Hydrophilic surface: 166.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02553162
OAKWOOD-ZINC04312874