MMsINC Database Search


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MMsINC code: MMs01807036

Type: Neutral
Formula: C₂₇H₂₂N₂O

SMILES:

O(CC)c1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C27H22N2O/c1-2-30-22-17-15-21(16-18-22)26-25(20-10-4-3-5-11-20)28-27(29-26)24-14-8-12-19-9-6-7-13-23(19)24/h3-18H,2H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.846 kcal/mol

Physical Properties
Molecular Weight: 390.486 g/mol	logS: -9.72059	SlogP: 6.9626	Reactive groups: 0

Topological Properties
Globularity: 0.02622	Sterimol/B1: 2.67812	Sterimol/B2: 2.94393	Sterimol/B3: 3.61008
Sterimol/B4: 9.93817	Sterimol/L: 18.4398

Surface and Volume Properties
Accessible surface: 687.127	Positive charged surface: 398.981	Negative charged surface: 276.535	Volume: 397.125
Hydrophobic surface: 640.08	Hydrophilic surface: 47.047

Pharmacophoric Properties
Hydrogen bond donors: 2	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.