MMsINC Database Search


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MMsINC code: MMs01336435

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O(C)c1cc(OC)cc2nc(c(cc12)-c1[nH]c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C24H19N3O2/c1-28-16-12-21-17(22(13-16)29-2)14-18(23(25-21)15-8-4-3-5-9-15)24-26-19-10-6-7-11-20(19)27-24/h3-14H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.775 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -7.57472	SlogP: 5.4623	Reactive groups: 0

Topological Properties
Globularity: 0.0219964	Sterimol/B1: 3.10538	Sterimol/B2: 3.19862	Sterimol/B3: 5.40534
Sterimol/B4: 6.68868	Sterimol/L: 17.8337

Surface and Volume Properties
Accessible surface: 637.566	Positive charged surface: 423.561	Negative charged surface: 206.319	Volume: 367.625
Hydrophobic surface: 583.772	Hydrophilic surface: 53.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.