MMsINC Database Search


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MMsINC code: MMs00799651

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1ccc2ncccc2c1C(Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C21H17N3O/c25-18-12-11-17-16(9-6-14-22-17)20(18)21(15-7-2-1-3-8-15)24-19-10-4-5-13-23-19/h1-14,21,25H,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3872 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -3.99685	SlogP: 4.6324	Reactive groups: 0

Topological Properties
Globularity: 0.346733	Sterimol/B1: 2.46507	Sterimol/B2: 3.34471	Sterimol/B3: 6.29883
Sterimol/B4: 8.0684	Sterimol/L: 13.9138

Surface and Volume Properties
Accessible surface: 552.555	Positive charged surface: 335.304	Negative charged surface: 213.416	Volume: 319.875
Hydrophobic surface: 478.238	Hydrophilic surface: 74.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.