MMsINC Database Search


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MMsINC code: MMs01181019

Type: Neutral
Formula: C₂₈H₂₄N₂O₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ccc(cc1)-c1ccccc1)Cc1ncccc1

InChI:

InChI=1/C28H24N2O2/c31-28(25-13-14-27-24(18-25)15-17-32-27)30(20-26-8-4-5-16-29-26)19-21-9-11-23(12-10-21)22-6-2-1-3-7-22/h1-14,16,18H,15,17,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.085 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -6.51623	SlogP: 6.05887	Reactive groups: 0

Topological Properties
Globularity: 0.0511475	Sterimol/B1: 3.71424	Sterimol/B2: 3.901	Sterimol/B3: 4.40592
Sterimol/B4: 9.1724	Sterimol/L: 19.0091

Surface and Volume Properties
Accessible surface: 709.634	Positive charged surface: 426.173	Negative charged surface: 272.382	Volume: 415.375
Hydrophobic surface: 657.236	Hydrophilic surface: 52.398

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.