MMsINC Database Search


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MMsINC code: MMs00370122

Type: Neutral
Formula: C₂₅H₂₇NO₃

SMILES:

O(CC)c1ccc(cc1OC)CCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27NO3/c1-3-29-22-15-14-19(18-23(22)28-2)16-17-26-25(27)24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,18,24H,3,16-17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.008 kcal/mol

Physical Properties
Molecular Weight: 389.495 g/mol	logS: -5.49228	SlogP: 4.58467	Reactive groups: 0

Topological Properties
Globularity: 0.104698	Sterimol/B1: 3.43507	Sterimol/B2: 5.59521	Sterimol/B3: 5.82576
Sterimol/B4: 6.19365	Sterimol/L: 18.9921

Surface and Volume Properties
Accessible surface: 723.968	Positive charged surface: 483.271	Negative charged surface: 240.697	Volume: 399.25
Hydrophobic surface: 654.592	Hydrophilic surface: 69.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.