MMsINC Database Search


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MMsINC code: MMs00121485

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1ccccc1-c1nc(Nc2ccccc2C)c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O/c1-14-8-2-5-11-17(14)22-20-15-9-3-6-12-18(15)23-21(24-20)16-10-4-7-13-19(16)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)=104.199 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.55018	SlogP: 5.05442	Reactive groups: 0

Topological Properties
Globularity: 0.0272648	Sterimol/B1: 2.21859	Sterimol/B2: 3.74861	Sterimol/B3: 5.82617
Sterimol/B4: 7.33337	Sterimol/L: 14.0636

Surface and Volume Properties
Accessible surface: 571.849	Positive charged surface: 315.799	Negative charged surface: 244.941	Volume: 320.625
Hydrophobic surface: 502.977	Hydrophilic surface: 68.872

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

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Ions/Tautomers related molecules: no related molecules available.