MMsINC Database Search


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MMsINC code: MMs03846602

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

O(C(=O)C(N)(C)c1ccncc1)CC

InChI:

InChI=1/C10H14N2O2/c1-3-14-9(13)10(2,11)8-4-6-12-7-5-8/h4-7H,3,11H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1072 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -0.85425	SlogP: 1.1301	Reactive groups: 0

Topological Properties
Globularity: 0.162116	Sterimol/B1: 3.09454	Sterimol/B2: 3.73965	Sterimol/B3: 4.17913
Sterimol/B4: 4.46608	Sterimol/L: 12.5525

Surface and Volume Properties
Accessible surface: 409.798	Positive charged surface: 301.709	Negative charged surface: 108.089	Volume: 194.375
Hydrophobic surface: 289.719	Hydrophilic surface: 120.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.