MMsINC Database Search


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MMsINC code: MMs00822023

Type: Neutral
Formula: C₂₇H₂₀N₂O

SMILES:

O(c1ccc(cc1)-c1ccccc1)c1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C27H20N2O/c1-19-11-13-22(14-12-19)26-28-25-10-6-5-9-24(25)27(29-26)30-23-17-15-21(16-18-23)20-7-3-2-4-8-20/h2-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.335 kcal/mol

Physical Properties
Molecular Weight: 388.47 g/mol	logS: -9.81435	SlogP: 7.06452	Reactive groups: 0

Topological Properties
Globularity: 0.0102926	Sterimol/B1: 2.03867	Sterimol/B2: 2.50439	Sterimol/B3: 2.89436
Sterimol/B4: 12.4613	Sterimol/L: 17.8878

Surface and Volume Properties
Accessible surface: 660.231	Positive charged surface: 340.548	Negative charged surface: 298.731	Volume: 389
Hydrophobic surface: 626.624	Hydrophilic surface: 33.607

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.