MMsINC Database Search


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MMsINC code: MMs02301566

Type: Ionized
Formula: C₁₀H₂₁N₂O₂+

SMILES:

OCC(NC(=O)C1CCC[NH2+]C1)CC

InChI:

InChI=1/C10H20N2O2/c1-2-9(7-13)12-10(14)8-4-3-5-11-6-8/h8-9,11,13H,2-7H2,1H3,(H,12,14)/p+1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.70817 kcal/mol

Physical Properties
Molecular Weight: 201.29 g/mol	logS: -0.14096	SlogP: -1.1531	Reactive groups: 0

Topological Properties
Globularity: 0.0829314	Sterimol/B1: 2.06678	Sterimol/B2: 2.70765	Sterimol/B3: 3.57906
Sterimol/B4: 6.18615	Sterimol/L: 12.5172

Surface and Volume Properties
Accessible surface: 432.862	Positive charged surface: 361.167	Negative charged surface: 71.6956	Volume: 213.875
Hydrophobic surface: 294.019	Hydrophilic surface: 138.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02301565
NCID-ZINC01665415