MMsINC Database Search


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MMsINC code: MMs00351570

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/C1=Nc2c(cccc2)C(=O)N1c1ccccc1C)CC

InChI:

InChI=1/C26H21N3O2/c1-3-28-23-15-9-6-11-18(23)20(25(28)30)16-24-27-21-13-7-5-12-19(21)26(31)29(24)22-14-8-4-10-17(22)2/h4-16H,3H2,1-2H3/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.842 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.92525	SlogP: 5.13552	Reactive groups: 0

Topological Properties
Globularity: 0.0949646	Sterimol/B1: 3.6747	Sterimol/B2: 4.81179	Sterimol/B3: 5.00426
Sterimol/B4: 8.98474	Sterimol/L: 13.6671

Surface and Volume Properties
Accessible surface: 652.322	Positive charged surface: 375.559	Negative charged surface: 276.762	Volume: 397.75
Hydrophobic surface: 584.53	Hydrophilic surface: 67.792

Pharmacophoric Properties
Hydrogen bond donors: 0	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.