MMsINC Database Search


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MMsINC code: MMs02564253

Type: Neutral
Formula: C₂₈H₂₅NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1

InChI:

InChI=1/C28H25NO2/c30-28(27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22)29-25-17-19-26(20-18-25)31-21-23-11-5-2-6-12-23/h1-14,17-20H,15-16,21H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.907 kcal/mol

Physical Properties
Molecular Weight: 407.513 g/mol	logS: -7.66445	SlogP: 6.56944	Reactive groups: 0

Topological Properties
Globularity: 0.026947	Sterimol/B1: 2.53834	Sterimol/B2: 3.22399	Sterimol/B3: 3.33103
Sterimol/B4: 11.622	Sterimol/L: 19.7268

Surface and Volume Properties
Accessible surface: 742.112	Positive charged surface: 412.345	Negative charged surface: 329.767	Volume: 418.75
Hydrophobic surface: 717.67	Hydrophilic surface: 24.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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.