MMsINC Database Search


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MMsINC code: MMs02864290

Type: Ionized
Formula: C₁₂H₂₇N₂O₂+

SMILES:

O(CC)C(=O)NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C12H26N2O2/c1-5-14(6-2)10-8-9-11(4)13-12(15)16-7-3/h11H,5-10H2,1-4H3,(H,13,15)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.2779 kcal/mol

Physical Properties
Molecular Weight: 231.36 g/mol	logS: -1.42581	SlogP: 0.8259	Reactive groups: 0

Topological Properties
Globularity: 0.0842664	Sterimol/B1: 2.38347	Sterimol/B2: 4.47177	Sterimol/B3: 5.51046
Sterimol/B4: 5.76356	Sterimol/L: 14.62

Surface and Volume Properties
Accessible surface: 533.718	Positive charged surface: 423.714	Negative charged surface: 110.004	Volume: 263.75
Hydrophobic surface: 385.198	Hydrophilic surface: 148.52

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

MMs02864289
PUBCHEM-ZINC02044176