MMsINC Database Search


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

MMsINC code: MMs01567808

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(NC1CCCc2c1cccc2)c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C18H17N3O/c22-18(16-12-21-11-4-3-10-17(21)19-16)20-15-9-5-7-13-6-1-2-8-14(13)15/h1-4,6,8,10-12,15H,5,7,9H2,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1615 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.58353	SlogP: 3.28347	Reactive groups: 0

Topological Properties
Globularity: 0.0727443	Sterimol/B1: 2.46523	Sterimol/B2: 2.9307	Sterimol/B3: 4.57703
Sterimol/B4: 7.15266	Sterimol/L: 15.9237

Surface and Volume Properties
Accessible surface: 531.591	Positive charged surface: 312.983	Negative charged surface: 218.608	Volume: 285.25
Hydrophobic surface: 465.632	Hydrophilic surface: 65.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.