MMsINC Database Search


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MMsINC code: MMs01744876

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(c1cc(cc(c1)C)C)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C21H17N3O/c1-14-11-15(2)13-17(12-14)25-21-18-5-3-4-6-19(18)23-20(24-21)16-7-9-22-10-8-16/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5543 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.60375	SlogP: 5.10094	Reactive groups: 0

Topological Properties
Globularity: 0.168665	Sterimol/B1: 2.31731	Sterimol/B2: 5.75751	Sterimol/B3: 7.09199
Sterimol/B4: 7.23338	Sterimol/L: 13.9529

Surface and Volume Properties
Accessible surface: 591.586	Positive charged surface: 373.75	Negative charged surface: 207.322	Volume: 324.75
Hydrophobic surface: 547.717	Hydrophilic surface: 43.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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.