MMsINC Database Search


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MMsINC code: MMs00130208

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=C(C=C2)C)c1NCc1ccccc1

InChI:

InChI=1/C21H19N3O/c1-15-11-12-19-23-20(17-9-5-6-10-18(17)25)21(24(19)14-15)22-13-16-7-3-2-4-8-16/h2-12,14,22,25H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.449 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.54152	SlogP: 5.0218	Reactive groups: 0

Topological Properties
Globularity: 0.0720481	Sterimol/B1: 2.61205	Sterimol/B2: 3.51396	Sterimol/B3: 3.82292
Sterimol/B4: 10.3599	Sterimol/L: 13.9187

Surface and Volume Properties
Accessible surface: 598.298	Positive charged surface: 338.348	Negative charged surface: 259.95	Volume: 327.875
Hydrophobic surface: 543.958	Hydrophilic surface: 54.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.