MMsINC Database Search


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MMsINC code: MMs00701788

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(Nc1ccccc1C(C)C)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C27H26N2O/c1-17(2)21-9-5-7-11-24(21)29-27(30)23-16-26(20-14-13-18(3)19(4)15-20)28-25-12-8-6-10-22(23)25/h5-17H,1-4H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.011 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -8.47734	SlogP: 6.89434	Reactive groups: 0

Topological Properties
Globularity: 0.0373579	Sterimol/B1: 2.29764	Sterimol/B2: 2.84214	Sterimol/B3: 4.33862
Sterimol/B4: 11.5053	Sterimol/L: 17.5706

Surface and Volume Properties
Accessible surface: 688.557	Positive charged surface: 395.426	Negative charged surface: 283.869	Volume: 407.5
Hydrophobic surface: 611.352	Hydrophilic surface: 77.205

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.