MMsINC Database Search


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

MMsINC code: MMs00077095

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C1=Nc2c(cccc2)C(=O)N1c1nccc(c1)C

InChI:

InChI=1/C21H17N3O2/c1-14-11-12-22-19(13-14)24-20(15-7-9-16(26-2)10-8-15)23-18-6-4-3-5-17(18)21(24)25/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.677 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.25464	SlogP: 4.13732	Reactive groups: 0

Topological Properties
Globularity: 0.0744741	Sterimol/B1: 2.2397	Sterimol/B2: 2.25832	Sterimol/B3: 5.2935
Sterimol/B4: 9.80915	Sterimol/L: 15.9331

Surface and Volume Properties
Accessible surface: 584.497	Positive charged surface: 380.175	Negative charged surface: 204.322	Volume: 328.5
Hydrophobic surface: 524.16	Hydrophilic surface: 60.337

Pharmacophoric Properties
Hydrogen bond donors: 0	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.