MMsINC Database Search


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MMsINC code: MMs02735055

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(CC)c1ccc(N(C\C=C\c2ccccc2)C(=O)Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C25H26N2O3/c1-3-30-24-17-13-22(14-18-24)27(19-7-10-20-8-5-4-6-9-20)25(28)26-21-11-15-23(29-2)16-12-21/h4-18H,3,19H2,1-2H3,(H,26,28)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.189 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.84775	SlogP: 5.8458	Reactive groups: 0

Topological Properties
Globularity: 0.102768	Sterimol/B1: 2.5309	Sterimol/B2: 4.72991	Sterimol/B3: 5.7944
Sterimol/B4: 10.2066	Sterimol/L: 18.8554

Surface and Volume Properties
Accessible surface: 735.704	Positive charged surface: 471.757	Negative charged surface: 263.947	Volume: 407.875
Hydrophobic surface: 657.723	Hydrophilic surface: 77.981

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.