MMsINC Database Search


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

MMsINC code: MMs01192062

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)C(C)C)CNC(=O)C1CCC1

InChI:

InChI=1/C17H21N3O3/c1-10(2)20-14-7-6-12(17(22)23)8-13(14)19-15(20)9-18-16(21)11-4-3-5-11/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8051 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -3.12444	SlogP: 3.0936	Reactive groups: 0

Topological Properties
Globularity: 0.069173	Sterimol/B1: 2.52589	Sterimol/B2: 2.85774	Sterimol/B3: 4.33812
Sterimol/B4: 8.61349	Sterimol/L: 16.9659

Surface and Volume Properties
Accessible surface: 578.096	Positive charged surface: 244.874	Negative charged surface: 166.649	Volume: 304.75
Hydrophobic surface: 375.369	Hydrophilic surface: 202.727

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

MMs01192063
COMGENEX-ZINC06712740