MMsINC Database Search


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MMsINC code: MMs00589385

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)CNc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17N3O/c25-21-18-13-7-8-14-19(18)23-20(15-22-16-9-3-1-4-10-16)24(21)17-11-5-2-6-12-17/h1-14,22H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.373 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.50012	SlogP: 4.4891	Reactive groups: 0

Topological Properties
Globularity: 0.0554889	Sterimol/B1: 3.60959	Sterimol/B2: 3.65305	Sterimol/B3: 4.07452
Sterimol/B4: 8.72484	Sterimol/L: 15.9722

Surface and Volume Properties
Accessible surface: 587.401	Positive charged surface: 329.338	Negative charged surface: 258.063	Volume: 323.25
Hydrophobic surface: 532.656	Hydrophilic surface: 54.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.