MMsINC Database Search


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MMsINC code: MMs01080184

Type: Neutral
Formula: C₂₈H₂₅NO₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)CC)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C28H25NO3/c1-3-19-9-13-21(14-10-19)26-17-24(23-7-5-6-8-25(23)29-26)28(31)32-18-27(30)22-15-11-20(4-2)12-16-22/h5-17H,3-4,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.733 kcal/mol

Physical Properties
Molecular Weight: 423.512 g/mol	logS: -8.82786	SlogP: 6.06624	Reactive groups: 0

Topological Properties
Globularity: 0.0133798	Sterimol/B1: 2.19496	Sterimol/B2: 2.41729	Sterimol/B3: 3.62609
Sterimol/B4: 12.6455	Sterimol/L: 20.4749

Surface and Volume Properties
Accessible surface: 761.995	Positive charged surface: 435.903	Negative charged surface: 315.734	Volume: 425.5
Hydrophobic surface: 631.773	Hydrophilic surface: 130.222

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: 1

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Ions/Tautomers related molecules: no related molecules available.