MMsINC Database Search


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

MMsINC code: MMs03144340

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OC(=O)C(NCc1cccnc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O3/c1-12-4-6-14(7-5-12)16(20)9-15(17(21)22)19-11-13-3-2-8-18-10-13/h2-8,10,15,19H,9,11H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.741 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.31817	SlogP: 2.47222	Reactive groups: 0

Topological Properties
Globularity: 0.0527701	Sterimol/B1: 2.67182	Sterimol/B2: 3.75978	Sterimol/B3: 4.20999
Sterimol/B4: 7.63568	Sterimol/L: 15.9775

Surface and Volume Properties
Accessible surface: 554.93	Positive charged surface: 359.067	Negative charged surface: 195.863	Volume: 293.5
Hydrophobic surface: 421.456	Hydrophilic surface: 133.474

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.