MMsINC Database Search


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

MMsINC code: MMs02799199

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)CC)cc1C)Cc1ccccc1

InChI:

InChI=1/C17H19N3O2/c1-3-16(21)20-15-9-12(2)14(11-18-15)19-17(22)10-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0384 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.04115	SlogP: 2.91969	Reactive groups: 0

Topological Properties
Globularity: 0.0465689	Sterimol/B1: 2.11044	Sterimol/B2: 3.5036	Sterimol/B3: 4.12054
Sterimol/B4: 8.44032	Sterimol/L: 16.8536

Surface and Volume Properties
Accessible surface: 579.887	Positive charged surface: 391.694	Negative charged surface: 188.192	Volume: 296
Hydrophobic surface: 466.122	Hydrophilic surface: 113.765

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.