MMsINC Database Search


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MMsINC code: MMs02288391

Type: Neutral
Formula: C₂₄H₂₅NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CCNC(=O)CCc1ccc(O)cc1

InChI:

InChI=1/C24H25NO3/c26-22-12-9-19(10-13-22)11-14-24(27)25-16-15-20-7-4-8-23(17-20)28-18-21-5-2-1-3-6-21/h1-10,12-13,17,26H,11,14-16,18H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5534 kcal/mol

Physical Properties
Molecular Weight: 375.468 g/mol	logS: -4.7601	SlogP: 4.52904	Reactive groups: 0

Topological Properties
Globularity: 0.0247493	Sterimol/B1: 2.34854	Sterimol/B2: 3.40749	Sterimol/B3: 3.66698
Sterimol/B4: 8.76866	Sterimol/L: 23.096

Surface and Volume Properties
Accessible surface: 727.697	Positive charged surface: 441.689	Negative charged surface: 286.008	Volume: 381.375
Hydrophobic surface: 619.092	Hydrophilic surface: 108.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.