MMsINC Database Search


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MMsINC code: MMs01162162

Type: Neutral
Formula: C₂₈H₂₈N₂O₂

SMILES:

O(CCN(C(=O)c1ccc(cc1)-c1ccccc1)Cc1n(ccc1)Cc1ccccc1)C

InChI:

InChI=1/C28H28N2O2/c1-32-20-19-30(22-27-13-8-18-29(27)21-23-9-4-2-5-10-23)28(31)26-16-14-25(15-17-26)24-11-6-3-7-12-24/h2-18H,19-22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.115 kcal/mol

Physical Properties
Molecular Weight: 424.544 g/mol	logS: -6.01999	SlogP: 6.025	Reactive groups: 0

Topological Properties
Globularity: 0.0795545	Sterimol/B1: 3.4464	Sterimol/B2: 3.98902	Sterimol/B3: 5.49401
Sterimol/B4: 6.37664	Sterimol/L: 19.3761

Surface and Volume Properties
Accessible surface: 674.835	Positive charged surface: 404.453	Negative charged surface: 259.314	Volume: 432.75
Hydrophobic surface: 617.704	Hydrophilic surface: 57.131

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: 1

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Ions/Tautomers related molecules: no related molecules available.