MMsINC Database Search


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MMsINC code: MMs01689027

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(c1cc(ccc1C)C)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1741 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.2903	SlogP: 5.10094	Reactive groups: 0

Topological Properties
Globularity: 0.18439	Sterimol/B1: 2.34905	Sterimol/B2: 4.20787	Sterimol/B3: 6.85049
Sterimol/B4: 8.74376	Sterimol/L: 14.1807

Surface and Volume Properties
Accessible surface: 579.165	Positive charged surface: 358.94	Negative charged surface: 210.804	Volume: 324.375
Hydrophobic surface: 539.631	Hydrophilic surface: 39.534

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.