MMsINC Database Search


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MMsINC code: MMs00870412

Type: Neutral
Formula: C₂₈H₂₅NO₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1)CC)CC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.821 kcal/mol

Physical Properties
Molecular Weight: 423.512 g/mol	logS: -8.47311	SlogP: 6.12071	Reactive groups: 0

Topological Properties
Globularity: 0.0100811	Sterimol/B1: 2.03718	Sterimol/B2: 2.43324	Sterimol/B3: 3.44774
Sterimol/B4: 12.7678	Sterimol/L: 19.3731

Surface and Volume Properties
Accessible surface: 759.436	Positive charged surface: 432.411	Negative charged surface: 314.589	Volume: 422.625
Hydrophobic surface: 653.359	Hydrophilic surface: 106.077

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.