MMsINC Database Search


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MMsINC code: MMs02322487

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.2583 kcal/mol

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

Topological Properties
Globularity: 0.177906	Sterimol/B1: 2.18597	Sterimol/B2: 4.08442	Sterimol/B3: 6.73261
Sterimol/B4: 7.19581	Sterimol/L: 13.174

Surface and Volume Properties
Accessible surface: 537.059	Positive charged surface: 426.899	Negative charged surface: 110.159	Volume: 264.625
Hydrophobic surface: 387.659	Hydrophilic surface: 149.4

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

search links for this molecule:

Parent related molecule:

MMs02322486
NCID-ZINC01690145