MMsINC Database Search


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MMsINC code: MMs02225076

Type: Neutral
Formula: C₁₂H₁₈N₂O₂

SMILES:

O(NC)Cc1ccc(cc1)C(=O)NC(C)C

InChI:

InChI=1/C12H18N2O2/c1-9(2)14-12(15)11-6-4-10(5-7-11)8-16-13-3/h4-7,9,13H,8H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.731 kcal/mol

Physical Properties
Molecular Weight: 222.288 g/mol	logS: -1.99892	SlogP: 1.7422	Reactive groups: 1

Topological Properties
Globularity: 0.0683006	Sterimol/B1: 2.45364	Sterimol/B2: 2.59883	Sterimol/B3: 4.19233
Sterimol/B4: 5.33807	Sterimol/L: 16.4997

Surface and Volume Properties
Accessible surface: 496.666	Positive charged surface: 352.115	Negative charged surface: 144.551	Volume: 232.625
Hydrophobic surface: 382.025	Hydrophilic surface: 114.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.