MMsINC Database Search


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MMsINC code: MMs02322486

Type: Neutral
Formula: C₁₂H₂₆N₂O₂

SMILES:

O(CC)C(=O)NC(CCCN(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)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.0449078 kcal/mol

Physical Properties
Molecular Weight: 230.352 g/mol	logS: -1.4502	SlogP: 2.243	Reactive groups: 0

Topological Properties
Globularity: 0.131351	Sterimol/B1: 2.05845	Sterimol/B2: 4.14773	Sterimol/B3: 6.11567
Sterimol/B4: 6.45282	Sterimol/L: 14.0689

Surface and Volume Properties
Accessible surface: 534.147	Positive charged surface: 411.332	Negative charged surface: 122.815	Volume: 259.75
Hydrophobic surface: 390.557	Hydrophilic surface: 143.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02322487
NCID-ZINC01690145