MMsINC Database Search


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MMsINC code: MMs00980089

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O1c2c(OC1)cc1N(C=C3C(=NN=C3c3ccc(cc3)C)c1c2)Cc1ccc(cc1)C

InChI:

InChI=1/C26H21N3O2/c1-16-3-7-18(8-4-16)13-29-14-21-25(19-9-5-17(2)6-10-19)27-28-26(21)20-11-23-24(12-22(20)29)31-15-30-23/h3-12,14H,13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.669 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -7.26859	SlogP: 5.40964	Reactive groups: 0

Topological Properties
Globularity: 0.0663481	Sterimol/B1: 2.1598	Sterimol/B2: 2.31136	Sterimol/B3: 5.53604
Sterimol/B4: 10.9152	Sterimol/L: 17.6555

Surface and Volume Properties
Accessible surface: 674.948	Positive charged surface: 399.08	Negative charged surface: 275.868	Volume: 392.625
Hydrophobic surface: 553.665	Hydrophilic surface: 121.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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.