MMsINC Database Search


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MMsINC code: MMs01179523

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1ccccc1-c1ccccc1)Cc1ccncc1)cccc2

InChI:

InChI=1/C28H22N2O2/c31-28(27-18-23-10-5-7-13-26(23)32-27)30(19-21-14-16-29-17-15-21)20-24-11-4-6-12-25(24)22-8-2-1-3-9-22/h1-18H,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.588 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -7.72731	SlogP: 6.8702	Reactive groups: 0

Topological Properties
Globularity: 0.34652	Sterimol/B1: 2.53454	Sterimol/B2: 3.02322	Sterimol/B3: 8.23871
Sterimol/B4: 10.1213	Sterimol/L: 14.9393

Surface and Volume Properties
Accessible surface: 675.131	Positive charged surface: 405.341	Negative charged surface: 262.289	Volume: 416
Hydrophobic surface: 629.454	Hydrophilic surface: 45.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.