MMsINC Database Search


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MMsINC code: MMs00710745

Type: Neutral
Formula: C₂₈H₂₆N₂O

SMILES:

O(C)c1ccc(cc1NCc1cc2c3c(n(c2cc1)CC)cccc3)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.488 kcal/mol

Physical Properties
Molecular Weight: 406.529 g/mol	logS: -7.7838	SlogP: 7.6349	Reactive groups: 0

Topological Properties
Globularity: 0.0951449	Sterimol/B1: 2.54549	Sterimol/B2: 5.52931	Sterimol/B3: 6.97994
Sterimol/B4: 7.67205	Sterimol/L: 19.5837

Surface and Volume Properties
Accessible surface: 732.604	Positive charged surface: 438.568	Negative charged surface: 272.858	Volume: 422
Hydrophobic surface: 690.62	Hydrophilic surface: 41.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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.