MMsINC Database Search


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MMsINC code: MMs00748733

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O(CCNC(=O)C(Cc1ccc(O)cc1)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C24H25NO3/c1-18-7-5-6-10-23(18)28-16-15-25-24(27)22(20-8-3-2-4-9-20)17-19-11-13-21(26)14-12-19/h2-14,22,26H,15-17H2,1H3,(H,25,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3831 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -4.93965	SlogP: 4.22209	Reactive groups: 0

Topological Properties
Globularity: 0.0836508	Sterimol/B1: 3.22645	Sterimol/B2: 3.61763	Sterimol/B3: 4.50344
Sterimol/B4: 7.00906	Sterimol/L: 18.7379

Surface and Volume Properties
Accessible surface: 656.605	Positive charged surface: 424.89	Negative charged surface: 231.715	Volume: 381.875
Hydrophobic surface: 572.21	Hydrophilic surface: 84.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.