MMsINC Database Search


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

MMsINC code: MMs01451614

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

Oc1cc(ccc1NC(=O)CCC=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C18H17N3O3/c1-11-6-7-14(15(22)10-11)20-17(23)9-8-16-19-13-5-3-2-4-12(13)18(24)21-16/h2-7,10,22H,8-9H2,1H3,(H,20,23)(H,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2849 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.06369	SlogP: 2.89292	Reactive groups: 0

Topological Properties
Globularity: 0.0125931	Sterimol/B1: 2.47509	Sterimol/B2: 3.13223	Sterimol/B3: 4.22062
Sterimol/B4: 4.92155	Sterimol/L: 19.1389

Surface and Volume Properties
Accessible surface: 588.427	Positive charged surface: 371.226	Negative charged surface: 217.2	Volume: 303.375
Hydrophobic surface: 422.293	Hydrophilic surface: 166.134

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.