MMsINC Database Search


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MMsINC code: MMs02273023

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

OC(=O)C(N)CCCNCc1ccccc1

InChI:

InChI=1/C12H18N2O2/c13-11(12(15)16)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9943 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -1.21612	SlogP: 1.2347	Reactive groups: 0

Topological Properties
Globularity: 0.0545881	Sterimol/B1: 2.35637	Sterimol/B2: 3.40883	Sterimol/B3: 3.94018
Sterimol/B4: 4.20286	Sterimol/L: 16.1433

Surface and Volume Properties
Accessible surface: 485.95	Positive charged surface: 328.826	Negative charged surface: 157.124	Volume: 229.25
Hydrophobic surface: 321.988	Hydrophilic surface: 163.962

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02273024
NCID-ZINC01626577