MMsINC Database Search


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MMsINC code: MMs02007544

Type: Neutral
Formula: C₂₅H₁₉N₃O₂

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1ccccc1-c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C25H19N3O2/c1-30-23-15-17-9-3-2-8-16(17)14-19(23)25(29)28-20-11-5-4-10-18(20)24-26-21-12-6-7-13-22(21)27-24/h2-15H,1H3,(H,26,27)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.911 kcal/mol

Physical Properties
Molecular Weight: 393.446 g/mol	logS: -8.38849	SlogP: 5.644	Reactive groups: 0

Topological Properties
Globularity: 0.0331485	Sterimol/B1: 2.31315	Sterimol/B2: 4.13037	Sterimol/B3: 4.1957
Sterimol/B4: 9.49868	Sterimol/L: 15.2588

Surface and Volume Properties
Accessible surface: 649.558	Positive charged surface: 380.758	Negative charged surface: 257.147	Volume: 377.5
Hydrophobic surface: 595.15	Hydrophilic surface: 54.408

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.