MMsINC Database Search


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MMsINC code: MMs00382352

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O=C1N(c2c(cccc2)C1(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C25H19N3O/c1-28-23-13-7-4-10-18(23)25(24(28)29,19-14-26-21-11-5-2-8-16(19)21)20-15-27-22-12-6-3-9-17(20)22/h2-15,26-27H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.281 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -5.52957	SlogP: 4.96	Reactive groups: 0

Topological Properties
Globularity: 0.296231	Sterimol/B1: 2.25289	Sterimol/B2: 3.74723	Sterimol/B3: 7.64871
Sterimol/B4: 8.2093	Sterimol/L: 13.7734

Surface and Volume Properties
Accessible surface: 600.605	Positive charged surface: 356.232	Negative charged surface: 240.655	Volume: 366.125
Hydrophobic surface: 503.974	Hydrophilic surface: 96.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.