MMsINC Database Search


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MMsINC code: MMs03821240

Type: Neutral
Formula: C₂₈H₂₁N₃O

SMILES:

O=C(Nc1ccccc1Cc1ccccc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C28H21N3O/c32-28(31-25-12-6-4-10-22(25)18-20-8-2-1-3-9-20)24-19-27(21-14-16-29-17-15-21)30-26-13-7-5-11-23(24)26/h1-17,19H,18H2,(H,31,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.776 kcal/mol

Physical Properties
Molecular Weight: 415.496 g/mol	logS: -6.88338	SlogP: 6.13987	Reactive groups: 0

Topological Properties
Globularity: 0.207768	Sterimol/B1: 2.56382	Sterimol/B2: 4.64618	Sterimol/B3: 7.63361
Sterimol/B4: 8.39769	Sterimol/L: 15.2938

Surface and Volume Properties
Accessible surface: 683.577	Positive charged surface: 398.093	Negative charged surface: 275.124	Volume: 409.5
Hydrophobic surface: 632.825	Hydrophilic surface: 50.752

Pharmacophoric Properties
Hydrogen bond donors: 1	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.