MMsINC Database Search


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MMsINC code: MMs03007862

Type: Neutral
Formula: C₁₁H₁₂N₂O₂

SMILES:

O=C1N(C)C(=O)c2c1cc(NCC)cc2

InChI:

InChI=1/C11H12N2O2/c1-3-12-7-4-5-8-9(6-7)11(15)13(2)10(8)14/h4-6,12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0371 kcal/mol

Physical Properties
Molecular Weight: 204.229 g/mol	logS: -2.0584	SlogP: 1.3442	Reactive groups: 0

Topological Properties
Globularity: 0.0147971	Sterimol/B1: 2.37581	Sterimol/B2: 2.51205	Sterimol/B3: 3.61342
Sterimol/B4: 4.76969	Sterimol/L: 14.1352

Surface and Volume Properties
Accessible surface: 415.285	Positive charged surface: 283.339	Negative charged surface: 131.946	Volume: 195.375
Hydrophobic surface: 283.79	Hydrophilic surface: 131.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.