MMsINC Database Search


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MMsINC code: MMs00595249

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O(CCn1c2c(nc1Nc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C21H19N3O/c1-3-9-17(10-4-1)22-21-23-19-13-7-8-14-20(19)24(21)15-16-25-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5517 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.76537	SlogP: 5.1253	Reactive groups: 0

Topological Properties
Globularity: 0.111868	Sterimol/B1: 2.74626	Sterimol/B2: 3.75932	Sterimol/B3: 4.32413
Sterimol/B4: 10.3266	Sterimol/L: 15.8868

Surface and Volume Properties
Accessible surface: 615.075	Positive charged surface: 356.642	Negative charged surface: 258.433	Volume: 331.375
Hydrophobic surface: 578.814	Hydrophilic surface: 36.261

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.