MMsINC Database Search


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

MMsINC code: MMs00077989

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1ccccc1-c1nc(Nc2ccc(cc2)C)c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O/c1-14-10-12-15(13-11-14)22-20-16-6-2-4-8-18(16)23-21(24-20)17-7-3-5-9-19(17)25/h2-13,25H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4057 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.86363	SlogP: 5.05442	Reactive groups: 0

Topological Properties
Globularity: 0.0240465	Sterimol/B1: 2.6797	Sterimol/B2: 2.9479	Sterimol/B3: 6.40079
Sterimol/B4: 7.42696	Sterimol/L: 14.9155

Surface and Volume Properties
Accessible surface: 571.848	Positive charged surface: 325.524	Negative charged surface: 236.589	Volume: 320
Hydrophobic surface: 496.588	Hydrophilic surface: 75.26

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.