MMsINC Database Search


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MMsINC code: MMs02807040

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

O=C(NC(C(=O)NC)C)c1cc(ccc1)C

InChI:

InChI=1/C12H16N2O2/c1-8-5-4-6-10(7-8)12(16)14-9(2)11(15)13-3/h4-7,9H,1-3H3,(H,13,15)(H,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2315 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.50471	SlogP: 0.85932	Reactive groups: 0

Topological Properties
Globularity: 0.0437553	Sterimol/B1: 2.54705	Sterimol/B2: 2.93162	Sterimol/B3: 4.08641
Sterimol/B4: 5.24714	Sterimol/L: 15.4992

Surface and Volume Properties
Accessible surface: 465.145	Positive charged surface: 305.594	Negative charged surface: 159.551	Volume: 223.5
Hydrophobic surface: 364.324	Hydrophilic surface: 100.821

Pharmacophoric Properties
Hydrogen bond donors: 2	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.