MMsINC Database Search


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MMsINC code: MMs02377647

Type: Neutral
Formula: C₉H₁₄N₂O₂

SMILES:

OCCN(Cc1[nH+]cccc1[O-])C

InChI:

InChI=1/C9H14N2O2/c1-11(5-6-12)7-8-9(13)3-2-4-10-8/h2-4,12-13H,5-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6641 kcal/mol

Physical Properties
Molecular Weight: 182.223 g/mol	logS: 0.17732	SlogP: 0.335	Reactive groups: 0

Topological Properties
Globularity: 0.108171	Sterimol/B1: 2.32004	Sterimol/B2: 2.36144	Sterimol/B3: 3.99992
Sterimol/B4: 6.19908	Sterimol/L: 11.7955

Surface and Volume Properties
Accessible surface: 380.485	Positive charged surface: 294.874	Negative charged surface: 85.6111	Volume: 182.625
Hydrophobic surface: 267.883	Hydrophilic surface: 112.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	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

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Ions/Tautomers related molecules

MMs02377648
NCID-ZINC02022244