MMsINC Database Search


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MMsINC code: MMs00801736

Type: Ionized
Formula: C₁₄H₂₃N₂O₃+

SMILES:

O(CC[NH+]1CCNCC1)c1c(OC)cccc1OC

InChI:

InChI=1/C14H22N2O3/c1-17-12-4-3-5-13(18-2)14(12)19-11-10-16-8-6-15-7-9-16/h3-5,15H,6-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0132 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -1.3253	SlogP: -0.4293	Reactive groups: 0

Topological Properties
Globularity: 0.147614	Sterimol/B1: 2.10059	Sterimol/B2: 2.12462	Sterimol/B3: 5.54768
Sterimol/B4: 7.32426	Sterimol/L: 13.3559

Surface and Volume Properties
Accessible surface: 486.053	Positive charged surface: 423.316	Negative charged surface: 62.7374	Volume: 275.75
Hydrophobic surface: 428.309	Hydrophilic surface: 57.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00801735
CHEMBRIDGE-ZINC04845355