MMsINC Database Search


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MMsINC code: MMs00975519

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H19N3O/c1-2-28-19-13-14-22-20(15-19)24-21(16-25-22)23(17-9-5-3-6-10-17)26-27(24)18-11-7-4-8-12-18/h3-16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.211 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -6.74678	SlogP: 5.6394	Reactive groups: 0

Topological Properties
Globularity: 0.0310174	Sterimol/B1: 2.76617	Sterimol/B2: 3.56191	Sterimol/B3: 5.10228
Sterimol/B4: 7.1595	Sterimol/L: 18.5898

Surface and Volume Properties
Accessible surface: 632.362	Positive charged surface: 377.403	Negative charged surface: 245.402	Volume: 361.625
Hydrophobic surface: 567.369	Hydrophilic surface: 64.993

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

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Ions/Tautomers related molecules: no related molecules available.