MMsINC Database Search


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MMsINC code: MMs00530502

Type: Neutral
Formula: C₂₈H₂₆N₂O

SMILES:

O(Cc1nc2c(n1Cc1ccc(cc1)C(C)C)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C28H26N2O/c1-20(2)22-16-14-21(15-17-22)18-30-26-12-6-5-11-25(26)29-28(30)19-31-27-13-7-9-23-8-3-4-10-24(23)27/h3-17,20H,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.922 kcal/mol

Physical Properties
Molecular Weight: 406.529 g/mol	logS: -8.49883	SlogP: 7.473	Reactive groups: 0

Topological Properties
Globularity: 0.171369	Sterimol/B1: 2.43482	Sterimol/B2: 2.87389	Sterimol/B3: 5.33337
Sterimol/B4: 10.7342	Sterimol/L: 16.1305

Surface and Volume Properties
Accessible surface: 667.503	Positive charged surface: 393.695	Negative charged surface: 266.727	Volume: 419.125
Hydrophobic surface: 585.136	Hydrophilic surface: 82.367

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.