MMsINC Database Search


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MMsINC code: MMs00080854

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O(CC(O)CN1CCNCC1)c1ccccc1

InChI:

InChI=1/C13H20N2O2/c16-12(10-15-8-6-14-7-9-15)11-17-13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2748 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.04639	SlogP: 0.3315	Reactive groups: 0

Topological Properties
Globularity: 0.0401991	Sterimol/B1: 2.99184	Sterimol/B2: 3.44066	Sterimol/B3: 3.86137
Sterimol/B4: 4.12233	Sterimol/L: 16.1666

Surface and Volume Properties
Accessible surface: 494.539	Positive charged surface: 370.492	Negative charged surface: 124.048	Volume: 242.5
Hydrophobic surface: 413.962	Hydrophilic surface: 80.577

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00080855
ASINEX-ZINC00134485