MMsINC Database Search


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MMsINC code: MMs02019549

Type: Neutral
Formula: C₂₆H₁₉N₃O₂

SMILES:

O(c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C26H19N3O2/c30-26(19-9-7-13-22(17-19)31-21-11-2-1-3-12-21)27-20-10-6-8-18(16-20)25-28-23-14-4-5-15-24(23)29-25/h1-17H,(H,27,30)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.911 kcal/mol

Physical Properties
Molecular Weight: 405.457 g/mol	logS: -8.24294	SlogP: 6.2745	Reactive groups: 0

Topological Properties
Globularity: 0.0461646	Sterimol/B1: 2.27649	Sterimol/B2: 4.10074	Sterimol/B3: 5.64727
Sterimol/B4: 7.9645	Sterimol/L: 19.8172

Surface and Volume Properties
Accessible surface: 702.999	Positive charged surface: 386.251	Negative charged surface: 316.748	Volume: 391.5
Hydrophobic surface: 630.421	Hydrophilic surface: 72.578

Pharmacophoric Properties
Hydrogen bond donors: 3	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.