MMsINC Database Search


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MMsINC code: MMs00138687

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1N(c2c(cc(cc2)C)C1NC(=O)C)C(C)C

InChI:

InChI=1/C14H18N2O2/c1-8(2)16-12-6-5-9(3)7-11(12)13(14(16)18)15-10(4)17/h5-8,13H,1-4H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7552 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.91165	SlogP: 2.02272	Reactive groups: 0

Topological Properties
Globularity: 0.136762	Sterimol/B1: 3.24032	Sterimol/B2: 3.36241	Sterimol/B3: 3.65681
Sterimol/B4: 8.51952	Sterimol/L: 11.9431

Surface and Volume Properties
Accessible surface: 489.241	Positive charged surface: 304.301	Negative charged surface: 184.94	Volume: 248.5
Hydrophobic surface: 379.73	Hydrophilic surface: 109.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.