MMsINC Database Search


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MMsINC code: MMs00940159

Type: Neutral
Formula: C₂₈H₂₆N₂O

SMILES:

O(CC=C)c1cc(ccc1)C(c1c2c([nH]c1C)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C28H26N2O/c1-4-16-31-21-11-9-10-20(17-21)28(26-18(2)29-24-14-7-5-12-22(24)26)27-19(3)30-25-15-8-6-13-23(25)27/h4-15,17,28-30H,1,16H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.673 kcal/mol

Physical Properties
Molecular Weight: 406.529 g/mol	logS: -6.58346	SlogP: 7.01104	Reactive groups: 0

Topological Properties
Globularity: 0.273403	Sterimol/B1: 2.29282	Sterimol/B2: 5.97124	Sterimol/B3: 6.19859
Sterimol/B4: 8.28835	Sterimol/L: 16.6526

Surface and Volume Properties
Accessible surface: 683.705	Positive charged surface: 409.023	Negative charged surface: 272.461	Volume: 416.25
Hydrophobic surface: 564.88	Hydrophilic surface: 118.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.