MMsINC Database Search


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MMsINC code: MMs00113992

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

OCC(NC(=O)c1ccc(N)cc1)CC

InChI:

InChI=1/C11H16N2O2/c1-2-10(7-14)13-11(15)8-3-5-9(12)6-4-8/h3-6,10,14H,2,7,12H2,1H3,(H,13,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.322 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.57833	SlogP: 0.7695	Reactive groups: 0

Topological Properties
Globularity: 0.063052	Sterimol/B1: 2.07057	Sterimol/B2: 2.34913	Sterimol/B3: 3.85171
Sterimol/B4: 6.34394	Sterimol/L: 13.0541

Surface and Volume Properties
Accessible surface: 430.934	Positive charged surface: 304.592	Negative charged surface: 126.342	Volume: 209.5
Hydrophobic surface: 281.26	Hydrophilic surface: 149.674

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.