MMsINC Database Search


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MMsINC code: MMs02611321

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(NCCc1ccccc1)c1nc2c(cc1)cncc2-c1ccccc1

InChI:

InChI=1/C23H19N3O/c27-23(25-14-13-17-7-3-1-4-8-17)21-12-11-19-15-24-16-20(22(19)26-21)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4584 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.27008	SlogP: 4.26927	Reactive groups: 0

Topological Properties
Globularity: 0.0528049	Sterimol/B1: 3.61386	Sterimol/B2: 3.65558	Sterimol/B3: 5.82549
Sterimol/B4: 6.35569	Sterimol/L: 17.6134

Surface and Volume Properties
Accessible surface: 631.816	Positive charged surface: 382.931	Negative charged surface: 238.376	Volume: 354
Hydrophobic surface: 557.906	Hydrophilic surface: 73.91

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

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Ions/Tautomers related molecules: no related molecules available.