MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02352935

Type: Neutral
Formula: C₁₄H₁₈N₂O₃

SMILES:

O=C1N(C(Cc2ccccc2)C(O)=O)C(NC1)(C)C

InChI:

InChI=1/C14H18N2O3/c1-14(2)15-9-12(17)16(14)11(13(18)19)8-10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8172 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -2.10849	SlogP: 0.85017	Reactive groups: 0

Topological Properties
Globularity: 0.333083	Sterimol/B1: 2.12855	Sterimol/B2: 3.28293	Sterimol/B3: 5.72671
Sterimol/B4: 6.63274	Sterimol/L: 10.8955

Surface and Volume Properties
Accessible surface: 447.265	Positive charged surface: 282.009	Negative charged surface: 165.256	Volume: 253.75
Hydrophobic surface: 293.29	Hydrophilic surface: 153.975

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02352936
NCID-ZINC01729796