MMsINC Database Search


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MMsINC code: MMs00082516

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1N)CC

InChI:

InChI=1/C11H12N2O2/c1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10/h3-6,13H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6882 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.25752	SlogP: 1.9268	Reactive groups: 0

Topological Properties
Globularity: 0.0106832	Sterimol/B1: 2.37464	Sterimol/B2: 2.37595	Sterimol/B3: 3.37484
Sterimol/B4: 5.63147	Sterimol/L: 14.2316

Surface and Volume Properties
Accessible surface: 415.655	Positive charged surface: 268.792	Negative charged surface: 141.45	Volume: 196.375
Hydrophobic surface: 283.897	Hydrophilic surface: 131.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.