MMsINC Database Search


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MMsINC code: MMs00867017

Type: Neutral
Formula: C₂₇H₁₉N₃O₂

SMILES:

O=C(c1ccc(cc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C27H19N3O2/c31-25(18-8-2-1-3-9-18)19-14-16-20(17-15-19)27(32)30-22-11-5-4-10-21(22)26-28-23-12-6-7-13-24(23)29-26/h1-17H,(H,28,29)(H,30,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.908 kcal/mol

Physical Properties
Molecular Weight: 417.468 g/mol	logS: -8.53304	SlogP: 5.7132	Reactive groups: 0

Topological Properties
Globularity: 0.0476819	Sterimol/B1: 2.9307	Sterimol/B2: 4.84087	Sterimol/B3: 6.11155
Sterimol/B4: 7.16037	Sterimol/L: 17.8981

Surface and Volume Properties
Accessible surface: 681.493	Positive charged surface: 359.757	Negative charged surface: 321.737	Volume: 398.625
Hydrophobic surface: 589.362	Hydrophilic surface: 92.131

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.