MMsINC Database Search


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

MMsINC code: MMs03237233

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C(=O)c1ccccc1)C(n1nnc2c1cccc2)CCC

InChI:

InChI=1/C17H17N3O2/c1-2-8-16(22-17(21)13-9-4-3-5-10-13)20-15-12-7-6-11-14(15)18-19-20/h3-7,9-12,16H,2,8H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3479 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.15167	SlogP: 3.6825	Reactive groups: 0

Topological Properties
Globularity: 0.120698	Sterimol/B1: 2.08534	Sterimol/B2: 3.31167	Sterimol/B3: 4.55162
Sterimol/B4: 8.29927	Sterimol/L: 15.7437

Surface and Volume Properties
Accessible surface: 551.783	Positive charged surface: 299.791	Negative charged surface: 251.992	Volume: 289.5
Hydrophobic surface: 451.787	Hydrophilic surface: 99.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.