MMsINC Database Search


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MMsINC code: MMs02343282

Type: Ionized
Formula: C₆H₁₅N₂O₂+

SMILES:

O=C([O-])C([NH3+])CCC[NH2+]C

InChI:

InChI=1/C6H14N2O2/c1-8-4-2-3-5(7)6(9)10/h5,8H,2-4,7H2,1H3,(H,9,10)/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4652 kcal/mol

Physical Properties
Molecular Weight: 147.198 g/mol	logS: 0.34011	SlogP: -3.6798	Reactive groups: 0

Topological Properties
Globularity: 0.0702556	Sterimol/B1: 2.61994	Sterimol/B2: 3.1484	Sterimol/B3: 3.39907
Sterimol/B4: 3.97327	Sterimol/L: 12.4251

Surface and Volume Properties
Accessible surface: 359.064	Positive charged surface: 290.303	Negative charged surface: 68.7605	Volume: 153.375
Hydrophobic surface: 156.652	Hydrophilic surface: 202.412

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

MMs02343281
NCID-ZINC01717855