MMsINC Database Search


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MMsINC code: MMs02858258

Type: Neutral
Formula: C₂₇H₂₂N₂O

SMILES:

OC(Cc1nc2c(nc1C)cccc2)(c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C27H22N2O/c1-19-26(29-25-17-8-7-16-24(25)28-19)18-27(30,21-12-3-2-4-13-21)23-15-9-11-20-10-5-6-14-22(20)23/h2-17,30H,18H2,1H3/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.598 kcal/mol

Physical Properties
Molecular Weight: 390.486 g/mol	logS: -6.39656	SlogP: 5.88149	Reactive groups: 0

Topological Properties
Globularity: 0.139451	Sterimol/B1: 2.33288	Sterimol/B2: 3.11281	Sterimol/B3: 5.05845
Sterimol/B4: 9.33508	Sterimol/L: 16.7946

Surface and Volume Properties
Accessible surface: 619.348	Positive charged surface: 362.446	Negative charged surface: 249.792	Volume: 391.375
Hydrophobic surface: 578.374	Hydrophilic surface: 40.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.